3-氨甲基苯甲酸甲酯盐酸盐

3-氨甲基苯甲酸甲酯盐酸盐 基本信息
CAS号 17841-68-8 分子式 C9H12ClNO2
分子量 201.65000 精确质量  201.05600
PSA  52.32000 LogP  2.43420

基本信息 展开↓

CAS号:
17841-68-8
分子式:
C9H12ClNO2
分子量:
201.65000
中文名称:
3-氨甲基苯甲酸甲酯盐酸盐
英文名称:
methyl 3-(aminomethyl)benzoate,hydrochloride
中文别名:
3-氨甲基苯甲酸甲酯盐酸盐;
3-(氨甲基)苯甲酸甲酯盐酸盐;
3-氨基甲基-苯甲酸甲酯盐酸盐;
3-氨基甲基苯甲酸甲酯 盐酸盐
英文别名:
methyl 3-(aminomethyl)benzoate,hydrochloride;
3-Aminomethylbenzoic acid methyl ester hydrochloride;
methyl 3-(aminomethyl)benzoate,chloride;
Methyl 3-(aminomethyl)benzoate Hydrochloride;
3-aminomethyl-benzoic acid methyl ester hydrochloride
精确分子量/精确质量:
201.05600
极性分子表面积/PSA:
52.32000
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:
MFCD04039173
InChI:
InChI=1/C9H11NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3

物化性质展开↓

密度:
1.121g/cm3
熔点:
179-181ºC
沸点:
279.8ºC at 760mmHg
闪点:
139ºC
折射率:
1.543
蒸汽压:
0.00393mmHg at 25°C

安全信息展开↓

海关代码:
2922499990
危险类别码:
R21/22;R36/37/38
安全说明:
22-26-36/37/39
安全标志:
S22:不要吸入粉尘。
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:
Xn: Harmful;

MSDS 展开↓

Name: 3-Aminomethylbenzoic acid methyl ester hydrochloride Material Safety Data Sheet
Synonym:
CAS: 17841-68-8
Section 1 - Chemical Product   MSDS Name:3-Aminomethylbenzoic acid methyl ester hydrochloride Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
17841-68-8 3-Aminomethylbenzoic acid methyl ester 95+% unlisted
Hazard Symbols: XN
Risk Phrases: 21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation.
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:

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.

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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 17841-68-8: 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: White
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 177 - 179 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:
Specific Gravity/Density:
Molecular Formula: C9H11NO2.HCl
Molecular Weight: 201.65

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 17841-68-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Aminomethylbenzoic acid methyl ester hydrochloride - 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: XN
Risk Phrases:
R 21/22 Harmful in contact with skin and if
swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 17841-68-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17841-68-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17841-68-8 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: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↓

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:3

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52.3

7.重原子数量:13

8.表面电荷:0

9.复杂度:159

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:2

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便