4-氯-3,5-二氨基苯甲酸异丁酯

4-氯-3,5-二氨基苯甲酸异丁酯 基本信息
CAS号 32961-44-7 分子式 C11H15ClN2O2
分子量 242.70200 精确质量  242.08200
PSA  78.34000 LogP  3.47960

基本信息 展开↓

CAS号:
32961-44-7
3D弹球模型:
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分子式:
C11H15ClN2O2
分子量:
242.70200
中文名称:
4-氯-3,5-二氨基苯甲酸异丁酯
英文名称:
2-methylpropyl 3,5-diamino-4-chlorobenzoate
中文别名:
4-氯-3,5-二氨基苯甲酸异丁酯;
异丁基-4-氯-3,5-二氨基苯甲酸酯;
3,5-二氨基-4-氯苯甲酸异丁酯
英文别名:
2-methylpropyl 3,5-diamino-4-chlorobenzoate;
3,5-diamino-4-chlorobenzoic acid isobutyl ester;
Isobutyl 3,5-diamino-4-chlorobenzoate;
EINECS 251-311-5;
Isobutyl 4-chloro-3,5-diaminobenzoate;
Benzoic acid,3,5-diamino-4-chloro-,2-methylpropyl ester
精确分子量/精确质量:
242.08200
极性分子表面积/PSA:
78.34000
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:
MFCD00272560
EINECS:
251-311-5
PubChem:
24878796
InChI:
InChI=1/C11H15ClN2O2/c1-2-3-4-16-11(15)7-5-8(13)10(12)9(14)6-7/h5-6H,2-4,13-14H2,1H3

物化性质展开↓

外观与性状:
棕色块状
密度:
1.252 g/cm3
熔点:
86-90 °C(lit.)
沸点:
390.1ºC at 760 mmHg
闪点:
189.7ºC
折射率:
1.59
存储条件/存储方法:

密闭,阴凉干燥处保存,确保有良好的通风

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险发生

避免强氧化剂

其它信息:

1.       性状:固体

2.       密度(g/mL at 25°C:未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):86-90

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,20mmHg):未确定

7.       折射率(n20/D):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(mmHg,30ºC):未确定

12.    饱和蒸气压(kPa,114.4 ºC):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(MPa):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:
2922499990
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22
安全说明:
S26
危险标志:
Xn: Harmful;

MSDS 展开↓

Name: 2-Methylpropyl 3 5-Diamino-4-Chlorobenzoate Material Safety Data Sheet
Synonym: None Known
CAS: 32961-44-7
Section 1 - Chemical Product   MSDS Name:2-Methylpropyl 3 5-Diamino-4-Chlorobenzoate Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
32961-44-7 2-Methylpropyl 3,5-Diamino-4-Chloroben 98 251-311-5
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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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. 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. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use only in a chemical fume hood. Wash clothing before reuse.
Storage:
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# 32961-44-7: 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: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: NH2ClC6H2NH2COOCH2CH(CH3)2
Molecular Weight: 242.5702

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 32961-44-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Methylpropyl 3,5-Diamino-4-Chlorobenzoate - 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
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: 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# 32961-44-7: 1
Canada
CAS# 32961-44-7 is listed on Canada's DSL List.
CAS# 32961-44-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 32961-44-7 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2922499990

概述:
2922499990 其他氨基酸及其酯及它们的盐(含有一种以上含氧基的除外). 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:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
P.进境动植物、动植物产品检疫Q.出境动植物、动植物产品检疫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:
HS:2922499990 other amino-acids, other than those containing more than one kind of oxygen function, and their esters; salts thereof 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: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:65.25

2、   摩尔体积(cm3/mol):193.7

3、   等张比容(90.2K):516.3

4、   表面张力(dyne/cm):50.4

5、   极化率:25.86

6、   介电常数:未确定

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:2

3.氢键受体数量:4

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积78.3

7.重原子数量:16

8.表面电荷:0

9.复杂度:236

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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