HCID21834552

1-(2-Fluorophenyl)-4-oxocyclohexane-1-carbonitrile

C13H12FNO217.24 g/molCAS 179064-61-0

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IDENTITY

结构与身份

标准SMILES: N#CC1(c2ccccc2F)CCC(=O)CC1
InChIKey: SLIRWSUQYAHPHU-UHFFFAOYSA-N
分子式: C13H12FNO
平均分子量: 217.24 g/mol
单同位素质量: 217.09029217

COMPUTED

结构计算性质

已同步

XLogP: 1.7
极性表面积: 40.9 Å²
氢键供体: 0
氢键受体: 3
可旋转键: 1
重原子: 16
形式电荷: 0
复杂度: 320

GHS

GHS分类

来源：PubChem

GHS Classification

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

HAZARDS

危害信息

来源：PubChem

Hazard Classes and Categories

Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

ALIASES

名称与别名

共 19 条

179064-61-01-(2-fluorophenyl)-4-oxocyclohexane-1-carbonitrileDTXSID70618631RefChem:223475DTXCID60569385800-281-71-(2-Fluorophenyl)-4-oxocyclohexanecarbonitrileCyclohexanecarbonitrile, 1-(2-fluorophenyl)-4-oxo-MFCD118497744-cyano-4-(2-fluorophenyl)cyclohexanone4-Cyano-4-(2-fluorophenyl)cyclohexan-1-oneLevocabastine Impurity 9SCHEMBL1557008SLIRWSUQYAHPHU-UHFFFAOYSA-NAKOS016028544SS-3605DB-3164771-(2-fluorophenyl)-4-oxo-cyclohexanecarbonitrileF792813

REACTIONS

参与反应

3 条

uspto-grants-1999_09 · 10.6084/m9.figshare.5104873.v1 · US05952325

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Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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uspto-grants-1999_10 · 10.6084/m9.figshare.5104873.v1 · US05972979

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