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结构：Nc1cccc(C(=O)O)c1
HCID7419

3-Aminobenzoic Acid

C7H7NO2137.14 g/molCAS 99-05-8
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IDENTITY

结构与身份

标准 SMILES
Nc1cccc(C(=O)O)c1
InChIKey
XFDUHJPVQKIXHO-UHFFFAOYSA-N
分子式
C7H7NO2
平均分子量
137.14 g/mol
单同位素质量
137.04767847

COMPUTED

结构计算性质

已同步
XLogP
0.1
极性表面积
63.3 Ų
氢键供体
2
氢键受体
3
可旋转键
1
重原子
10
形式电荷
0
复杂度
136

PROPERTIES

实验与物化性质

来源：PubChem
LogP

0.65

Solubility

5.9 mg/mL at 15 °C

>20.6 [ug/mL] (The mean of the results at pH 7.4)

Melting Point

173 °C

Vapor Pressure

0.000278 [mmHg]

Physical Description

Solid; [Merck Index]

Solid

Ionization Efficiency

Positive

3.25

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

GHS

GHS 分类

来源：PubChem
GHS Classification

Warning

H302 (78.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (96.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

HAZARDS

危害信息

来源：PubChem
Regulatory Information

Chemical: Benzoic acid, 3-amino-

Status: Active Update: 07-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22177

Benzoic acid, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information

Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards Summary

May cause irritation; May induce methemoglobinemia; [Alfa Aesar MSDS]

Hazard Classes and Categories

Acute Tox. 4 (78.8%)；Skin Irrit. 2 (98.1%)；Eye Irrit. 2 (98.1%)；STOT SE 3 (96.2%)

TOXICITY

毒理信息

来源：PubChem
Adverse Effects

Methemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

REGULATORY

法规信息

来源：PubChem
Regulatory Information

Chemical: Benzoic acid, 3-amino-

Status: Active Update: 07-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22177

Benzoic acid, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard

USES

用途与制造

来源：PubChem
General Manufacturing Information

Benzoic acid, 3-amino-: ACTIVE

ALIASES

名称与别名

共 95 条
3-AMINOBENZOIC ACID99-05-8m-Aminobenzoic acidm-CarboxyanilineBenzoic acid, 3-amino-3-CarboxyanilineMABAG2X3B3O37UNSC-15012DTXSID3059183CHEBI:42682meta-aminobenzoic acidRefChem:92961DTXCID8049092202-724-4Benzoic acid, m-amino-Aniline-3-carboxylic acidMFCD00007795Mesalazine EP Impurity Dm-Aminobenzoesaeure

REACTIONS

参与反应

219 条
全部作为反应物作为生成物作为试剂作为催化剂作为溶剂