3-硝基二戊醇

3-硝基二戊醇 基本信息
CAS号 5447-99-4 分子式 C5H11NO3
分子量 133.14600 精确质量  133.07400
PSA  66.05000 LogP  0.94570

基本信息 展开↓

CAS号:
5447-99-4
3D弹球模型:
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分子式:
C5H11NO3
分子量:
133.14600
中文名称:
3-硝基二戊醇
英文名称:
3-nitropentan-2-ol
中文别名:
3-硝基二戊醇;
3-硝基-2-戊醇
英文别名:
3-nitropentan-2-ol;
EINECS 226-669-0;
Methyl-(1-nitro-propyl)-carbinol;
3-nitro-pentan-2-ol;
3-Nitro-pentanol-(2);
2-Pentanol,3-nitro;
3-Nitro-2-pentanol;
2-Hydroxy-3-nitro-pentan;
2-Hydroxy-3-Nitropentane
精确分子量/精确质量:
133.07400
极性分子表面积/PSA:
66.05000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00007399
EINECS:
226-669-0
InChI:
The Key: CHOTTWGZEKCPHA-UHFFFAOYSA-N

物化性质展开↓

密度:
1.09g/cm3
沸点:
215.8ºC at 760mmHg
闪点:
90.6ºC
折射率:
n20/D 1.443(lit.)
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。远离火源。

稳定性相关:

常温常压下稳定。
与强氧化剂,强碱反应。

其它信息:

1.      性状:黄色透明液体

2.      密度(g/mL,25):1.075

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):未确定

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,0.5mmHg):60

7.      折射率(n20/D)1.443

8.      闪点(ºC):90

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC):未确定

11.   蒸气压(mmHg,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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:未确定

安全信息展开↓

海关代码:
2905590090
安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 75-07-0

    乙醛

  • +

  • 108-03-2

    1-硝基丙烷

  • ~80%

  • 5447-99-4

    3-硝基二戊醇

  • 123-38-6

    丙醛

  • +

  • 108-03-2

    1-硝基丙烷

  • 6270-16-2

    3-硝基-2-丁醇

  • +

  • 5447-99-4

    3-硝基二戊醇

MSDS 展开↓

Name: 3-Nitro-2-pentanol 99% Material Safety Data Sheet
Synonym: None
CAS: 5447-99-4
Section 1 - Chemical Product   MSDS Name:3-Nitro-2-pentanol 99% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
5447-99-4 3-Nitro-2-pentanol 99.0 226-669-0
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.Combustible liquid.
Potential Health Effects
Eye:
Non-irritating to the eyes.
Skin:
Non-irritating to the skin.
Ingestion:
Low hazard for usual industrial handling. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid if cough or other symptoms appear.
Notes to Physician:
Antidote: None reported.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Combustible liquid. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Remove all sources of ignition.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use only in a well-ventilated area.
Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed.
Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 5447-99-4: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: colorless to light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 60 deg C @ .50mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 90 deg C ( 194.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.0750g/cm3
Molecular Formula: C5H11NO3
Molecular Weight: 133.15

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 5447-99-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Nitro-2-pentanol - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 5447-99-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5447-99-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5447-99-4 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2905590090

概述:
2905590090 其他无环醇的卤化、磺化等衍生物。监管条件:无。增值税率:17.0%。退税率:9.0%。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, 包装
摘要/Summary:
2905590090 other halogenated, sulphonated, nitrated or nitrosated derivatives of acyclic alcohols。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展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):0.7

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:2

5.互变异构体数量:2

6.拓扑分子极性表面积66

7.重原子数量:9

8.表面电荷:0

9.复杂度:98.9

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:2

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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