4-Carbamoylbenzoic acid 分子结构式
HCID506057

4-Carbamoylbenzoic acid

C8H7NO3165.15 g/molCAS 6051-43-0

IDENTITY

结构与身份

标准SMILES
NC(=O)c1ccc(C(=O)O)cc1
InChIKey
JMHSCWJIDIKGNZ-UHFFFAOYSA-N
分子式
C8H7NO3
平均分子量
165.15 g/mol
单同位素质量
165.04259309

COMPUTED

结构计算性质

已同步
XLogP
1.3
极性表面积
80.4 Ų
氢键供体
2
氢键受体
3
可旋转键
2
重原子
12
形式电荷
0
复杂度
194

GHS

GHS分类

来源:PubChem
GHS Classification

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (50%): 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, P317, 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 4 reports by companies from 4 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
Hazard Classes and Categories

Acute Tox. 4 (50%);Acute Tox. 4 (25%);Skin Irrit. 2 (75%);Eye Irrit. 2 (75%);Acute Tox. 4 (25%);STOT SE 3 (50%)

ALIASES

名称与别名

共 40 条
4-Carbamoylbenzoic acid6051-43-04-(Aminocarbonyl)benzoic acidCHEBI:50738DTXSID00333441RefChem:520663DTXCID10284531674-304-2Terephthalic acid monoamideTerephthalamic AcidMFCD02258929Benzoic acid, 4-(aminocarbonyl)-4-aminocarbonylbenzoic acidp-carboxylic acid benzamideterephthalic acid amideTerephthalicacidmonoamide4-carboxamidobenzoic acidSCHEMBL227899CHEMBL335258SCHEMBL1498129

REACTIONS

参与反应

25
HRID 93027 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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HRID 170427 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID 455380 反应方程式

uspto-grants-2013_07 · 10.6084/m9.figshare.5104873.v1 · US08497281B2

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HRID 455454 反应方程式

uspto-grants-2013_07 · 10.6084/m9.figshare.5104873.v1 · US08497281B2

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HRID 518660 反应方程式

uspto-grants-2015_08 · 10.6084/m9.figshare.5104873.v1 · US09115127B2

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HRID 521036 反应方程式

uspto-grants-2016_05 · 10.6084/m9.figshare.5104873.v1 · US09328072B2

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HRID 521113 反应方程式

uspto-grants-2016_05 · 10.6084/m9.figshare.5104873.v1 · US09328072B2

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HRID 569008 反应方程式

uspto-grants-1988_03 · 10.6084/m9.figshare.5104873.v1 · US04731108

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