uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05728829
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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
- 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
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
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
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
Adverse Effects
Methemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
REGULATORY
法规信息
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
General Manufacturing Information
Benzoic acid, 3-amino-: ACTIVE
ALIASES
名称与别名
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
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