4-氯-3-硝基苯甲酸乙酯

4-氯-3-硝基苯甲酸乙酯 基本信息
CAS号 16588-16-2 分子式 C9H8ClNO4
分子量 229.61700 精确质量 　229.01400
PSA 　72.12000 LogP 　2.94810
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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：
16588-16-2
3D弹球模型：
立即前往扯扯看
分子式：
C9H8ClNO4
分子量：
229.61700
中文名称：
4-氯-3-硝基苯甲酸乙酯
英文名称：
Ethyl 4-chloro-3-nitrobenzoate
中文别名：
4-氯-3-硝基苯甲酸乙酯;
2-Nitro-3,4,5,6-Tetrafluorobenzoic acid;
2-Nitro-Tetrafluorobenzoic acid;
3,4,5,6-Tetrafluoro-2-NitroBenzoic Acid;
2,3,4,5-tetrafluoro-6-nitrobenzoate;
2,3,4,5-Tetrafluoro-6-NitroBenzoic Acid;
2-[(E)-[(5S)-3-bromo-5-hydroxy-4,6-dioxocyclohex-2-en-1-ylidene](5-bromo-2,3,4-trihydroxyphenyl)methyl]benzenesulfonate;
Bromopyrogallol Red;
Noreleagnine;
3-n-Butoxypropylamine, 98+%;
3-aminopropyl butyl ether;
3-butoxy-1-propanamin;
3-Butoxy Propylamine;
3-Butoxy Propyl Amine;
3-butoxypropan-1-amine;
3-butoxypropan-1-aminium;
3-butoxy-1-propanamine;
3-Butoxypropanamine;
Pyrosin B;
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, disodium salt;
Tetraiodifluorescein, disodium salt;
disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate;
disodium 2',4',5',7'-tetraiodo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate;
(4aR,11aR,15aS,22aS)-icosahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine;
(4aR,11aS,15aR,22aS)-icosahydrodi;
Dicyclohexano-18-crown-6 (mixture iso
英文别名：
Ethyl 4-chloro-3-nitrobenzoate;
ETHYL 4-CHLORO-3-NITROBENZOATE
精确分子量/精确质量：
229.01400
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：
MFCD00219621
InChI：
InChI=1/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3

物化性质展开↓

外观与性状：
淡黄色结晶粉末
密度：
1.369g/cm3
熔点：
57-61 °C
沸点：
326.2ºC at 760mmHg
闪点：
151.1ºC
折射率：
1.558
蒸汽压：
0.000219mmHg at 25°C
存储条件/存储方法：

常温密闭避光，通风干燥

稳定性相关：

常温常压下稳定

避免的物料：氧化物

其它信息：

1. 性状：未确定

2. 密度（g/mL,25/4℃）：未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：57-61°C
5. 沸点（ºC,常压）：未确定
6. 沸点（ºC,5.2kPa）： 未确定

7. 折射率： 未确定

8. 闪点（ºC）： 未确定

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（kPa,25ºC）： 未确定

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：未确定

安全信息展开↓

海关代码：
2916399090
危险类别码：
R36/37/38
安全说明：
S37/39-S26
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
:
危险标志：
Xi:Irritant;

合成路线查看所有的合成路线

  • 64-17-5

    乙醇

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  • 96-99-1

    4-氯-3-硝基苯甲酸

  • →

    ~99%

  • 16588-16-2

    4-氯-3-硝基苯甲酸乙酯

  • 96-99-1

    4-氯-3-硝基苯甲酸

  • →

    ~99%

  • 16588-16-2

    4-氯-3-硝基苯甲酸乙酯

  • 14719-83-6

    4-氯-3-硝基苯甲酸甲酯

  • +

  • 64-17-5

    乙醇

  • →

    ~98%

  • 16588-16-2

    4-氯-3-硝基苯甲酸乙酯

毒理性展开↓

生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: Ethyl 4-chloro-3-nitrobenzoate Material Safety Data Sheet
Synonym:
CAS: 16588-16-2
Section 1 - Chemical Product   MSDS Name:Ethyl 4-chloro-3-nitrobenzoate Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
16588-16-2 Ethyl 4-chloro-3-nitrobenzoate unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.
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.
Ingestion:
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.
Notes to Physician:
Treat symptomatically and supportively.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions.
Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
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# 16588-16-2: Personal Protective Equipment Eyes: Not available.
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: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 53 - 55 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density:
Molecular Formula: C9H8ClNO4
Molecular Weight: 229.62
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, acids, bases.
Hazardous Decomposition Products:
Hydrogen chloride, hydrogen cyanide, carbon monoxide, oxides of nitrogen, carbon dioxide, nitric acid.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 16588-16-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 4-chloro-3-nitrobenzoate - Not listed by ACGIH, IARC, or NTP.
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
No information available.
IMO
No information available.
RID/ADR
No information available.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 16588-16-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16588-16-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16588-16-2 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：2916399090

概述：
2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 丙烯酸、丙烯酸盐或酯应报明包装
摘要/Summary：
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% 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：54.09

2、  摩尔体积（m3/mol）：167.6

3、  等张比容（90.2K）：443.2

4、  表面张力（dyne/cm）：48.8

5、  极化率（10-24cm3）：21.44

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: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72.1

7.重原子数量:15

8.表面电荷:0

9.复杂度:253

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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