英语词典化工词典

1,3-Butadiene,1,1,2,3,4,4-hexachloro-

1,3-Butadiene,1,1,2,3,4,4-hexachloro-

  • 中文别名：六氯丁二烯
  • 中文释义：六氯丁二烯;六氯-1,3-丁二烯;全氯丁二烯
  • 英文别名：hexachlorobutadiene;
    perchlorobuta-1,3-diene;
    Hexachlorobutadiene;
    1,1,2,3,4,4-hexachlorobuta-1,3-diene;
    1,1,2,3,4,4-hexachloro-1,3-butadiene 
  • CAS No.：87-68-3
  • 分子式：

    C4Cl6

  • 分子量：260.76
  • 精确分子量：257.81300
  • PSA：0.00000
  • MDL：MFCD00000836
  • InChI：InChI=1/C4Cl6/c5-1(3(7)8)2(6)4(9)10
  • 分子结构式：

物化性质

外观与性状：
无色液体
密度：
1.68
熔点：
-19 °C
沸点：
210-220 °C(lit.)
闪点：
210-220°C
折射率：
n20/D 1.555(lit.)
存储条件/存储方法：
库房通风低温干燥,与食品添加剂分开存放
稳定性相关：

遇明火、高热燃烧分解放出有毒气体。

其它信息：

1. 性状：无色至淡黄色液体，稍有特殊气味，有毒

2. 密度（g/mL,20/4℃）：1.6813

3. 相对蒸汽密度（g/mL,空气=1）：8.99

4. 熔点（ºC）：-20

5. 沸点（ºC,常压）： 212

6. 常温折射率（n25）：1.5535

7. 折射率（n20ºC）：1.5552

8. 液相标准声称热(焓)( kJ·mol-1)：-24.48

9. 比旋光度（º）：+17.5 ~ +18.5

10. 液相标准热熔(J·mol-1·K-1)：148.7

11. 蒸气压（kPa,25ºC）：3.99×10-2

12. 饱和蒸气压（kPa,60ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性：与乙醇、乙醚混溶，不溶于水。

安全信息

外观与性状：
无色液体
密度：
1.68
熔点：
-19 °C
沸点：
210-220 °C(lit.)
闪点：
210-220°C
折射率：
n20/D 1.555(lit.)
存储条件/存储方法：
库房通风低温干燥,与食品添加剂分开存放
稳定性相关：

遇明火、高热燃烧分解放出有毒气体。

其它信息：

1. 性状：无色至淡黄色液体，稍有特殊气味，有毒

2. 密度（g/mL,20/4℃）：1.6813

3. 相对蒸汽密度（g/mL,空气=1）：8.99

4. 熔点（ºC）：-20

5. 沸点（ºC,常压）： 212

6. 常温折射率（n25）：1.5535

7. 折射率（n20ºC）：1.5552

8. 液相标准声称热(焓)( kJ·mol-1)：-24.48

9. 比旋光度（º）：+17.5 ~ +18.5

10. 液相标准热熔(J·mol-1·K-1)：148.7

11. 蒸气压（kPa,25ºC）：3.99×10-2

12. 饱和蒸气压（kPa,60ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性：与乙醇、乙醚混溶，不溶于水。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EJ0700000
CHEMICAL NAME :
1,3-Butadiene, hexachloro-
CAS REGISTRY NUMBER :
87-68-3
BEILSTEIN REFERENCE NO. :
1766570
LAST UPDATED :
199712
DATA ITEMS CITED :
68
MOLECULAR FORMULA :
C4-Cl6
MOLECULAR WEIGHT :
260.74
WISWESSER LINE NOTATION :
GYGUYGYGUYGG

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
82 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
175 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - irritability
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
87 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
370 mg/m3
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
150 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
76 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
187 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
90 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
960 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Mammal - species unspecified
DOSE/DURATION :
370 mg/m3
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Mammal - species unspecified
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1274 mg/kg/26W-I
TOXIC EFFECTS :
Brain and Coverings - other degenerative changes Behavioral - alteration of operant conditioning Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
14600 mg/kg/2Y-C
TOXIC EFFECTS :
Kidney, Ureter, Bladder - other changes in urine composition Kidney, Ureter, Bladder - other changes Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
105 mg/kg/14D-C
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in bladder weight Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
794 mg/kg/18W-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - changes in bladder weight Liver - changes in liver weight
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
100 ppm/6H/2W-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
560 mg/kg/4W-C
TOXIC EFFECTS :
Kidney, Ureter, Bladder - other changes in urine composition Endocrine - changes in adrenal weight Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
26 mg/m3/2H/30D-I
TOXIC EFFECTS :
Blood - other changes Blood - changes in leukocyte (WBC) count Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
313 mg/kg/3D-I
TOXIC EFFECTS :
Liver - other changes Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - phosphatases
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
540 mg/kg/15D-C
TOXIC EFFECTS :
Cardiac - changes in heart weight Endocrine - changes in spleen weight Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1092 mg/kg/13W-C
TOXIC EFFECTS :
Cardiac - changes in heart weight Kidney, Ureter, Bladder - changes in bladder weight Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
420 mg/kg/30W-I
TOXIC EFFECTS :
Liver - other changes Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Immunological Including Allergic - increase in cellular immune response
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
15 gm/kg/2Y-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Kidney, Ureter, Bladder - Kidney tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
45 mg/kg
SEX/DURATION :
male 13 week(s) pre-mating female 13 week(s) pre-mating - 3 week(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - biochemical and metabolic
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
4 gm/kg
SEX/DURATION :
male 13 week(s) pre-mating female 13 week(s) pre-mating - 3 week(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
178 mg/kg
SEX/DURATION :
female 1-22 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
DOSE :
15 ppm/6H
SEX/DURATION :
female 6-20 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
150 mg/kg
SEX/DURATION :
female 1-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
20 mg/kg
SEX/DURATION :
female 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
10920 ug/kg
SEX/DURATION :
male 13 week(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count)
TYPE OF TEST :
Unscheduled DNA synthesis
TYPE OF TEST :
Cytogenetic analysis
TYPE OF TEST :
Cytogenetic analysis

MUTATION DATA

TYPE OF TEST :
Morphological transformation
TEST SYSTEM :
Rodent - hamster Embryo
REFERENCE :
CALEDQ Cancer Letters (Shannon, Ireland). (Elsevier Scientific Pub. Ireland Ltd., POB 85, Limerick, Ireland) V.1- 1975- Volume(issue)/page/year: 23,297,1984 *** REVIEWS *** ACGIH TLV-Animal carcinogen DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 ACGIH TLV-TWA 0.21 mg/m3 (0.02 ppm) (skin) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 20,179,1979 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 20,179,1979 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 0.02 ppm (0.24 mg/m3).;Skin;Carcinogen JAN 1993 OEL-BELGIUM:TWA 0.02 ppm (0.21 mg/m3).;Skin;Carcinogen JAN 1993 OEL-DENMARK:TWA 0.02 ppm (0.24 mg/m3);Skin JAN 1993 OEL-FINLAND;Carcinogen JAN 1993 OEL-GERMANY;Skin;Carcinogen JAN 1993 OEL-THE NETHERLANDS:TWA 0.02 ppm (0.24 mg/m3) JAN 1993 OEL-RUSSIA:STEL 0.005 mg/m3;Skin JAN 1993 OEL-SWITZERLAND:TWA 0.02 ppm (0.24 mg/m3);Skin JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO HEXACHLOROBUTADIENE-air:10H CA TWA 0.02 ppm (Sk)REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6278 No. of Facilities: 3 (estimated) No. of Industries: 1 No. of Occupations: 11 No. of Employees: 1010 (estimated) No. of Female Employees: 26 (estimated)
毒理学数据：

口服有毒，与皮肤接触有害。

MSDS

第一部分：化学品名称

海关数据

中国海关编码：2903299090

概述：
HS: 2903299090. 其他无环烃的不饱和氯化衍生物. 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2903299090 other unsaturated chlorinated derivatives of acyclic hydrocarbons。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

分子结构与计算化学数据

分子结构数据

1、 摩尔折射率：49.16

2、 摩尔体积（cm3/mol）：149.3

3、 等张比容（90.2K）：381.1

4、 表面张力（dyne/cm）：42.4

5、 极化率（10-24cm3）：19.68

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:0

3.氢键受体数量:0

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积0

7.重原子数量:10

8.表面电荷:0

9.复杂度:160

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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