1-(4-Fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid 分子结构式
HCID2912652

1-(4-Fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

C11H10FNO3223.2 g/molCAS 56617-43-7

IDENTITY

结构与身份

标准SMILES
O=C(O)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey
JYYMPQMWOVXMDK-UHFFFAOYSA-N
分子式
C11H10FNO3
平均分子量
223.2 g/mol
单同位素质量
223.06447134

COMPUTED

结构计算性质

已同步
XLogP
0.6
极性表面积
57.6 Ų
氢键供体
1
氢键受体
4
可旋转键
2
重原子
16
形式电荷
0
复杂度
300

GHS

GHS分类

来源:PubChem
GHS Classification

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (100%): 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 (25%);Acute Tox. 4 (25%);Skin Irrit. 2 (100%);Eye Irrit. 2A (100%);Acute Tox. 4 (25%);STOT SE 3 (100%)

ALIASES

名称与别名

共 39 条
1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acidRefChem:425593675-231-956617-43-71-(4-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acidMFCD015693111-(4-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid1-(4-fluorophenyl)-5-oxo-pyrrolidine-3-carboxylic acidF0919-1630MLS0000627433-Pyrrolidinecarboxylic acid, 1-(4-fluorophenyl)-5-oxo-4-carboxy-1-(4-fluorophenyl)-2-pyrrolidinoneOprea1_485102Oprea1_585069SCHEMBL2221436CHEMBL1345646JYYMPQMWOVXMDK-UHFFFAOYSA-NHMS2369J14SMSSF-0062559ALBB-000142

REACTIONS

参与反应

9
HRID 176505 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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HRID 208339 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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HRID 271234 反应方程式

uspto-grants-2008_11 · 10.6084/m9.figshare.5104873.v1 · US07452889B2

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HRID 271235 反应方程式

uspto-grants-2008_11 · 10.6084/m9.figshare.5104873.v1 · US07452889B2

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HRID 319673 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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HRID 855575 反应方程式

uspto-grants-2007_08 · 10.6084/m9.figshare.5104873.v1 · US07262198B2

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HRID 855576 反应方程式

uspto-grants-2007_08 · 10.6084/m9.figshare.5104873.v1 · US07262198B2

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HRID 2194835 反应方程式

uspto-grants-2012_12 · 10.6084/m9.figshare.5104873.v1 · US08334317B2

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