1H-Inden-4-ol,7-chloro-2,3-dihydro-
- 中文别名：4-氯-7-羟基氢化茚
- 中文释义：7-氯-2,3-二氢-1H-茚-4-醇;4-氯-7-羟基氢化茚
- 英文别名：7-chloro-2,3-dihydro-1H-inden-4-ol;
7-Chloro-4-indanol;
7-Chlor-indanol-(4);
4-Indanol,7-chloro;
CHLORINDANOL;
Clorindanolum [INN-Latin];
7-Chlor-indan-4-ol;
Lanesta;
7-chloro-indan-4-ol;
Clorindanol
- CAS No.：145-94-8
- 分子式：
C9H9ClO
- 分子量：168.62
- 精确分子量：168.03400
- PSA：20.23000
- InChI：InChI=1/C9H9ClO/c10-8-4-5-9(11)7-3-1-2-6(7)8/h4-5,11H,1-3H2
- 分子结构式：
物化性质
- 密度：
- 1.308g/cm3
- 熔点：
- 91-93ºC
- 沸点：
- 290ºC at 760mmHg
- 闪点：
- 129.2ºC
- 折射率：
- 1.618
- 蒸汽压：
- 0.00122mmHg at 25°C
- 存储条件/存储方法：
- 库房低温通风干燥
安全信息
- 密度：
- 1.308g/cm3
- 熔点：
- 91-93ºC
- 沸点：
- 290ºC at 760mmHg
- 闪点：
- 129.2ºC
- 折射率：
- 1.618
- 蒸汽压：
- 0.00122mmHg at 25°C
- 存储条件/存储方法：
- 库房低温通风干燥
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- NK7533200
- CHEMICAL NAME :
- 4-Indanol, 7-chloro-
- CAS REGISTRY NUMBER :
- 145-94-8
- BEILSTEIN REFERENCE NO. :
- 1945696
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C9-H9-Cl-O
- MOLECULAR WEIGHT :
- 168.63
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 920 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,212,1959
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 96 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity)
- REFERENCE :
- JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,212,1959
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 48 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Behavioral - excitement Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,212,1959 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 8 gm/kg/5D-I
- TOXIC EFFECTS :
- Related to Chronic Data - death
- REFERENCE :
- JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,212,1959
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 7925 mg/kg/5D-I
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - pleural thickening Related to Chronic Data - death
- REFERENCE :
- JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,212,1959
- 毒理学数据：
口服-小鼠 LD50: 920 毫克/公斤; 静脉-小鼠 LD50: 48 毫克/公斤。
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：45.20
2、 摩尔体积（cm3/mol）：128.9
3、 等张比容（90.2K）：344.3
4、 表面张力（dyne/cm）：50.9
5、 极化率（10-24cm3）：17.92
计算化学数据
1.疏水参数计算参考值（XlogP）:3
2.氢键供体数量:1
3.氢键受体数量:1
4.可旋转化学键数量:0
5.互变异构体数量:6
6.拓扑分子极性表面积20.2
7.重原子数量:11
8.表面电荷:0
9.复杂度:149
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
