1,3-Propanediol,2-ethyl-2-nitro-

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

TY6736000

CHEMICAL NAME :

1,3-Propanediol, 2-ethyl-2-nitro-

CAS REGISTRY NUMBER :

597-09-1

BEILSTEIN REFERENCE NO. :

1705448

LAST UPDATED :

199701

DATA ITEMS CITED :

2

MOLECULAR FORMULA :

C5-H11-N-O4

MSDS

Version 1.1
Regulation (EC) No 1907/2006
1 - Product and Company Information
Product Name2-ETHYL-2-NITRO-1,3-PROPANEDIO - 50 MG L
2 - Hazards Identification
SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
Harmful if swallowed. May cause sensitization by skin contact.
3 - Composition/Information on Ingredients
Product NameCAS #EC noAnnex I
Index Number
2-ETHYL-2-NITRO-1,3-PROPANEDIOL 597-09-1 209-893-3 None
FormulaC5H11NO4
Molecular Weight 149,1500 AMU
SynonymsAI3-02257 * 2-Ethyl-2-nitro-1,3-propanediol
4 - First Aid Measures
AFTER INHALATION
If inhaled, remove to fresh air. If breathing becomes difficult,
call a physician.
AFTER SKIN CONTACT
In case of skin contact, flush with copious amounts of water for
at least 15 minutes. Remove contaminated clothing and shoes.
Call a physician.
AFTER EYE CONTACT
In case of contact with eyes, flush with copious amounts of
water for at least 15 minutes. Assure adequate flushing by
separating the eyelids with fingers. Call a physician.
AFTER INGESTION
If swallowed, wash out mouth with water provided person is
conscious. Call a physician.
5 - Fire Fighting Measures
ALDRICHwww.molbase.com
EXTINGUISHING MEDIA
Suitable: Water spray. Carbon dioxide, dry chemical powder, or
appropriate foam.
SPECIAL RISKS
Specific Hazard(s): Emits toxic fumes under fire conditions.
SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
Wear self-contained breathing apparatus and protective clothing
to prevent contact with skin and eyes.
6 - Accidental Release Measures
PROCEDURE(S) OF PERSONAL PRECAUTION(S)
Wear respirator, chemical safety goggles, rubber boots, and
heavy rubber gloves.
METHODS FOR CLEANING UP
Absorb on sand or vermiculite and place in closed containers for
disposal. Ventilate area and wash spill site after material
pickup is complete.
7 - Handling and Storage
HANDLING
Directions for Safe Handling: Avoid contact with eyes, skin, and
clothing. Do not breathe vapor. Avoid prolonged or repeated
exposure.
STORAGE
Conditions of Storage: Keep tightly closed.
8 - Exposure Controls / Personal Protection
ENGINEERING CONTROLS
Mechanical exhaust required.
GENERAL HYGIENE MEASURES
Wash thoroughly after handling. Wash contaminated clothing before
reuse.
PERSONAL PROTECTIVE EQUIPMENT
Respiratory Protection: Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US)
or CEN (EU). Where risk assessment shows air-purifying respirators
are appropriate use a full-face respirator with multi-purpose
combination (US) or type ABEK (EN 14387) respirator cartridges as
a backup to engineering controls. If the respirator is the sole
means of protection, use a full-face supplied air respirator.
Special Protective Measures: Wear appropriate government approved
respirator, chemical-resistant gloves, safety goggles, other
protective clothing.
9 - Physical and Chemical Properties
AppearancePhysical State: Liquid
PropertyValueAt Temperature or Pressure
ALDRICHwww.molbase.com
pH N/A
BP/BP RangeN/A
MP/MP RangeN/A
Flash PointN/A
FlammabilityN/A
Autoignition TempN/A
Oxidizing Properties N/A
Explosive Properties N/A
Explosion LimitsN/A
Vapor PressureN/A
Partition Coefficient Log Kow: - 1,672.
ViscosityN/A
Vapor DensityN/A
Saturated Vapor Conc. N/A
Evaporation RateN/A
Bulk DensityN/A
Decomposition Temp.N/A
Solvent ContentN/A
Water ContentN/A
Surface TensionN/A
ConductivityN/A
Miscellaneous DataN/A
SolubilityN/A
10 - Stability and Reactivity
STABILITY
Stable: Stable.
Materials to Avoid: Oxidizing agents.
HAZARDOUS DECOMPOSITION PRODUCTS
Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide,
Nitrogen oxides.
HAZARDOUS POLYMERIZATION
Hazardous Polymerization: Will not occur
11 - Toxicological Information
RTECS NUMBER: TY6736000
SENSITIZATION
Sensitization: Sensitizer.
Skin: May cause allergic skin reaction. The preceding data, or
interpretation of data, was determined using Quantitative
Structure Activity Relationship (QSAR) modeling.
SIGNS AND SYMPTOMS OF EXPOSURE
To the best of our knowledge, the chemical, physical, and
toxicological properties have not been thoroughly investigated.
ROUTE OF EXPOSURE
Skin Contact: May cause skin irritation.
Skin Absorption: May be harmful if absorbed through the skin.
Eye Contact: May cause eye irritation.
Inhalation: May be harmful if inhaled. Material may be
irritating to mucous membranes and upper respiratory tract.
Ingestion: Harmful if swallowed.
12 - Ecological Information
ALDRICHwww.molbase.com
No data available.
13 - Disposal Considerations
SUBSTANCE DISPOSAL
Contact a licensed professional waste disposal service to dispose
of this material. Dissolve or mix the material with a combustible
solvent and burn in a chemical incinerator equipped with an
afterburner and scrubber. Observe all federal, state, and local
environmental regulations.
14 - Transport Information
RID/ADR
Non-hazardous for road transport.
IMDG
Non-hazardous for sea transport.
IATA
Non-hazardous for air transport.
15 - Regulatory Information
CLASSIFICATION AND LABELING ACCORDING TO EU DIRECTIVES
INDICATION OF DANGER: Xn
Harmful.
R-PHRASES: 22-43
Harmful if swallowed. May cause sensitization by skin contact.
S-PHRASES: 36/37
Wear suitable protective clothing and gloves.
16 - Other Information
WARRANTY
The above information is believed to be correct but does not
purport to be all inclusive and shall be used only as a guide. The
information in this document is based on the present state of our
knowledge and is applicable to the product with regard to
appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Inc.,
shall not be held liable for any damage resulting from handling or
from contact with the above product. See reverse side of invoice
or packing slip for additional terms and conditions of sale.
Copyright 2010 Co. License granted to make
unlimitedpaper copies for internal use only.
DISCLAIMER
For R&D use only. Not for drug, household or other uses.
ALDRICHwww.molbase.com
SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

分子结构数据

五、分子性质数据：

1、 摩尔折射率：34.27

2、 摩尔体积（m³/mol）：118.9

3、 等张比容（90.2K）：318.1

4、 表面张力（dyne/cm）：51.2

5、 极化率（10^-24cm³）：13.58

计算化学数据

1.疏水参数计算参考值（XlogP）:-0.6

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积86.3

7.重原子数量:10

8.表面电荷:0

9.复杂度:115

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