3-Benzoylpropionic acid 分子结构式
HCID72871

3-Benzoylpropionic acid

4-oxo-4-phenylbutanoic acid

C10H10O3178.18 g/molCAS 2051-95-8

IDENTITY

结构与身份

标准SMILES
O=C(O)CCC(=O)c1ccccc1
InChIKey
KMQLIDDEQAJAGJ-UHFFFAOYSA-N
分子式
C10H10O3
平均分子量
178.18 g/mol
单同位素质量
178.06299418

COMPUTED

结构计算性质

已同步
XLogP
1.3
极性表面积
54.4 Ų
氢键供体
1
氢键受体
3
可旋转键
4
重原子
13
形式电荷
0
复杂度
192

PROPERTIES

实验与物化性质

来源:PubChem
Vapor Pressure

0.0000973 [mmHg]

Physical Description

Light brown crystalline solid; [Sigma-Aldrich MSDS]

GHS

GHS分类

来源:PubChem
GHS Classification

This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 48 reports by companies.;There are 7 notifications provided by 47 of 48 reports by companies with hazard statement code(s).;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

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

Hazards Summary

A skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and Categories

Skin Irrit. 2 (97.9%);Eye Irrit. 2 (97.9%);STOT SE 3 (95.8%)

REGULATORY

法规信息

来源:PubChem
Regulatory Information

3-Benzoylpropionic acid: 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

Benzenebutanoic acid, .gamma.-oxo-: INACTIVE

ALIASES

名称与别名

共 81 条
3-Benzoylpropionic acid2051-95-84-Oxo-4-phenylbutanoic acid4-Oxo-4-phenylbutyric acid3-Benzoylpropanoic acidbeta-Benzoylpropionic acidBenzoylpropionic acidBenzenebutanoic acid, gamma-oxo-Propionic acid, 3-benzoyl-UV05GZ4D9ZCHEBI:64437NSC-2092NSC-51010NSC-229040DTXSID4062149RefChem:93055DTXCID7036329218-135-03-BENZOYLPROPIONICACIDMFCD00002792

REACTIONS

参与反应

62
HRID 8194 反应方程式

uspto-grants-2006_08 · 10.6084/m9.figshare.5104873.v1 · US07087626B2

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HRID 27912 反应方程式

uspto-grants-1980_09 · 10.6084/m9.figshare.5104873.v1 · US04224329

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HRID 32458 反应方程式

uspto-grants-2008_09 · 10.6084/m9.figshare.5104873.v1 · US07427632B2

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HRID 37537 反应方程式

uspto-grants-1995_05 · 10.6084/m9.figshare.5104873.v1 · US05420306

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HRID 50444 反应方程式

uspto-grants-2004_03 · 10.6084/m9.figshare.5104873.v1 · US06710054B2

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HRID 60041 反应方程式

uspto-grants-2016_09 · 10.6084/m9.figshare.5104873.v1 · US09440963B2

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HRID 85850 反应方程式

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

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HRID 136369 反应方程式

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

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