2-羟基-4-氨基苯甲酸甲酯

2-羟基-4-氨基苯甲酸甲酯 基本信息
CAS号 4136-97-4 分子式 C8H9NO3
分子量 167.16200 精确质量 　167.05800
PSA 　72.55000 LogP 　1.34220
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目录
基本信息 制备方法与用途 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：
4136-97-4
3D弹球模型：
立即前往扯扯看
分子式：
C8H9NO3
分子量：
167.16200
中文名称：
2-羟基-4-氨基苯甲酸甲酯
英文名称：
Methyl 4-Amino-2-hydroxybenzoate
中文别名：
2-羟基-4-氨基苯甲酸甲酯;
邻羟基对氨基苯甲酸甲酯;
4-氨基-2-羟基苯甲酸甲酯;
4-氨基水杨酸甲酯
英文别名：
Methyl 4-Amino-2-hydroxybenzoate;
Methyl 4-amino-2-hydroxybenzenecarboxylate;
4-Amino-2-hydroxybenzoic Acid Methyl Ester;
methyl 4-amino-2-hydroxybenzoate;
Methyl 4-amino-2-hydroxybenzoate;
Methyl 4-Aminosalicylate;
4-Aminosalicylic Acid Methyl Ester
精确分子量/精确质量：
167.05800
极性分子表面积/PSA：
72.55000
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。
EINECS：
223-958-3
InChI：
InChI=1/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3

生产制备方法及用途展开↓

制备方法

医药、化工中间体。

用途简介

物化性质展开↓

密度：
1.305g/cm3
熔点：
120-123ºC
沸点：
329.5ºC at 760mmHg
闪点：
153.1ºC
折射率：
1.605

安全信息展开↓

海关代码：
2922509090

合成路线查看所有的合成路线

  • 186581-53-3

    重氮甲烷

  • +

  • 65-49-6

    4-氨基水杨酸

  • →

    ~99%

  • 4136-97-4

    2-羟基-4-氨基苯甲酸甲酯

  • 65-49-6

    4-氨基水杨酸

  • →

    ~98%

  • 4136-97-4

    2-羟基-4-氨基苯甲酸甲酯

  • 619-19-2

    4-硝基水杨酸

  • →

    ~96%

  • 4136-97-4

    2-羟基-4-氨基苯甲酸甲酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
VO1683000
CHEMICAL NAME :
Salicylic acid, amino-, methyl ester
CAS REGISTRY NUMBER :
4136-97-4
BEILSTEIN REFERENCE NO. :
0972631
LAST UPDATED :
199712
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C8-H9-N-O3
MOLECULAR WEIGHT :
167.18
WISWESSER LINE NOTATION :
ZR CQ DVO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ZENBAX Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, Biochemie, Biophysik, Biologie. (Tuebingen, Fed. Rep. Ger.) V.2B-27B, 1947-1972. For publisher information, see ZNCBDA. Volume(issue)/page/year: 6B,183,1951

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
    Product Name:      Methyl 4-aminosalicylate    
    Synonyms:        Methyl 4-amino-2-hydroxybenzoate    
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H302:        Harmful if swallowed    
    H315:        Causes skin irritation    
    H319:        Causes serious eye irritation    
    H335:        May cause respiratory irritation    
    Avoid breathing dust/fume/gas/mist/vapours/spray
    P261:
    P280:        Wear protective gloves/protective clothing/eye protection/face protection    
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing
    P304+P340:        IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing    
    P405:        Store locked up    
Section 3. Composition/information on ingredients.
    Ingredient name:        Methyl 4-aminosalicylate    
    CAS number:        4136-97-4    
Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    
Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.
Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.
Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualified    
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels.    
Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.
Section 9. Physical and chemical properties
    Appearance:        Not specified    
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C8H9NO3    
    Molecular weight:        167.2    
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.
Section 11. Toxicological information
    No data.
Section 12. Ecological information
    No data.
Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.
Section 14. Transportation information
    Non-harzardous for air and ground transportation.
Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2922509090

概述：
2922509090. 其他氨基醇酚、氨基酸酚及其他含氧基氨基化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件：AB. 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：
R.进口食品卫生监督检验S.出口食品卫生监督检验
摘要/Summary：
2922509090. other amino-alcohol-phenols, amino-acid-phenols and other amino-compounds with oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . 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:4

4.可旋转化学键数量:2

5.互变异构体数量:12

6.拓扑分子极性表面积:72.6

7.重原子数量:12

8.表面电荷:0

9.复杂度:172

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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