4-硝基丁酸甲酯

4-硝基丁酸甲酯 基本信息
CAS号 13013-02-0 分子式 C5H9NO4
分子量 147.12900 精确质量 　147.05300
PSA 　72.12000 LogP 　0.73950
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
13013-02-0
3D弹球模型：
立即前往扯扯看
分子式：
C5H9NO4
分子量：
147.12900
中文名称：
4-硝基丁酸甲酯
英文名称：
methyl 4-nitrobutanoate
中文别名：
4-硝基丁酸甲酯;
甲基-4-硝基丁酸
英文别名：
methyl 4-nitrobutanoate;
BUTYRIC ACID,4-NITRO-,METHYL ESTER;
4-nitrobutanoic acid methyl ester;
4-Nitrobutyric Acid Methyl Ester;
4-Nitrobutyric acid methyl ester;
EINECS 235-866-0;
Methyl 4-nitrobutyrate;
methyl 4-nitro-1-butanoate;
Butanoic acid,4-nitro-,methyl ester
精确分子量/精确质量：
147.05300
极性分子表面积/PSA：
72.12000
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：
MFCD00007408
EINECS：
235-866-0
PubChem：
24853657
BRN：
1766154
InChI：
The Key: UBSPKGKFFQKZJB-UHFFFAOYSA-N

物化性质展开↓

外观与性状：
透明黄色至琥珀色液体
密度：
1.155g/cm3
沸点：
238.5ºC at 760mmHg
闪点：
107.3ºC
折射率：
n20/D 1.438(lit.)
蒸汽压：
0.0422mmHg at 25°C
存储条件/存储方法：

密闭于阴凉干燥环境中

稳定性相关：

遵照规定使用和储存则不会分解。

其它信息：

1.       性状：无可用

2.       密度（g/mL,25/4℃）：1.149

3.       相对蒸汽密度（g/mL,空气=1）：无可用

4.       熔点（ºC）：无可用

5.       沸点（ºC,常压）：106-110

6.       沸点（ºC,5.2kPa）：无可用

7.       折射率：1.438

8.       闪点（ºC）：无可用

9.       比旋光度（º）：无可用

10.    自燃点或引燃温度（ºC）：无可用

11.    蒸气压（kPa,25ºC）：无可用

12.    饱和蒸气压（kPa,60ºC）：无可用

13.    燃烧热（KJ/mol）：无可用

14.    临界温度（ºC）：无可用

15.    临界压力（KPa）：无可用

16.    油水（辛醇/水）分配系数的对数值：无可用

17.    爆炸上限（%,V/V）：无可用

18.    爆炸下限（%,V/V）：无可用

19.    溶解性：无可用

安全信息展开↓

海关代码：
2915900090
安全说明：
23-24/25

合成路线查看所有的合成路线

  • 75-52-5

    硝基甲烷

  • +

  • 292638-85-8

    292638-85-8

  • →

    ~96%

  • 13013-02-0

    4-硝基丁酸甲酯

  • 75-52-5

    硝基甲烷

  • +

  • 292638-85-8

    292638-85-8

  • →

    ~70%

  • 13013-02-0

    4-硝基丁酸甲酯

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  • 7766-83-8

    dimethyl 4-nitropyrazole-3,5-dicarboxylate

  • 75-52-5

    硝基甲烷

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  • 13013-02-0

    4-硝基丁酸甲酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
ET5950970
CHEMICAL NAME :
Butyric acid, 4-nitro-, methyl ester
CAS REGISTRY NUMBER :
13013-02-0
BEILSTEIN REFERENCE NO. :
1766154
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C5-H9-N-O4
MOLECULAR WEIGHT :
147.15

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 30,56,1967
生态数据：

该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

Name: Methyl 4-Nitrobutyrate Tech. 80% Material Safety Data Sheet
Synonym: 4-Nitrobutyric Acid Methyl Ester
CAS: 13013-02-0
Section 1 - Chemical Product   MSDS Name:Methyl 4-Nitrobutyrate Tech. 80% Material Safety Data Sheet
Synonym:4-Nitrobutyric Acid Methyl Ester
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13013-02-0 Methyl 4-Nitrobutyrate, Tech. 80% 235-866-0
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.
Potential Health Effects
Eye:
May cause eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
May cause skin irritation. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Aspiration may lead to pulmonary edema. Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
Effects may be delayed.
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:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. 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.
Runoff from fire control or dilution water may cause pollution.
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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Use with adequate ventilation. 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 sources of ignition. Keep container closed when not in use. 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# 13013-02-0: 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 minimize contact with skin.
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: clear amber
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 106 - 110 deg C @ 9.00mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 85 deg C ( 185.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.1490g/cm3
Molecular Formula: C5H9NO4
Molecular Weight: 147.13
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong bases, oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 13013-02-0: ET5950970 LD50/LC50:
Not available.
Carcinogenicity:
Methyl 4-Nitrobutyrate, Tech. - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:
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# 13013-02-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13013-02-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13013-02-0 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：2915900090

概述：
2915900090. 其他饱和无环一元羧酸及其酸酐（酰卤、过氧）化物、过氧酸及其卤化、硝化、磺化、亚硝化衍生物. 增值税率:17.0%. 退税率:9.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 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
监管条件：
A.入境货物通关单B.出境货物通关单
检验检疫：
R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary：
2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：33.01

2、   摩尔体积（m3/mol）：127.3

3、   等张比容（90.2K）：314.3

4、   表面张力（3.0 dyne/cm）：37.1

5、   极化率（0.5 10-24cm3）：13.08

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：0

3、   氢键受体数量：4

4、   可旋转化学键数量：4

5、   拓扑分子极性表面积（TPSA）：69.4

6、   重原子数量：10

7、   表面电荷：0

8、   复杂度：128

9、   同位素原子数量：0

10、   确定原子立构中心数量：0

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：0

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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