2-(Trifluoromethyl)benzonitrile 分子结构式
HCID67972

2-(Trifluoromethyl)benzonitrile

C8H4F3N171.12 g/molCAS 447-60-9

IDENTITY

结构与身份

标准SMILES
N#Cc1ccccc1C(F)(F)F
InChIKey
SOZGHDCEWOLLHV-UHFFFAOYSA-N
分子式
C8H4F3N
平均分子量
171.12 g/mol
单同位素质量
171.02958362

COMPUTED

结构计算性质

已同步
XLogP
2.7
极性表面积
23.8 Ų
氢键供体
0
氢键受体
4
可旋转键
0
重原子
12
形式电荷
0
复杂度
200

GHS

GHS分类

来源:PubChem
GHS Classification

Warning

H302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (16.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 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 (93.8%);Acute Tox. 4 (12.5%);Skin Irrit. 2 (16.7%);Eye Irrit. 2A (16.7%);Acute Tox. 4 (12.5%)

ALIASES

名称与别名

共 49 条
2-(Trifluoromethyl)benzonitrile447-60-92-Cyanobenzotrifluoridealpha,alpha,alpha-Trifluoro-o-tolunitrileBenzonitrile, 2-(trifluoromethyl)-EINECS 207-184-3NSC-88312.alpha.,.alpha.,.alpha.-Trifluoro-o-tolunitrileS2CA842543J196.146BDTXSID3022031NSC 88312O-(TRIFLUOROMETHYL)CYANOBENZENEo-Tolunitrile, alpha,alpha,alpha-trifluoro-O-TOLUNITRILE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-RefChem:462550DTXCID502031o-Trifluoromethylbenzonitrile2-TrifluoromethylbenzonitrileMFCD00001791

REACTIONS

参与反应

19
HRID 59247 反应方程式

uspto-grants-2016_09 · 10.6084/m9.figshare.5104873.v1 · US09439890B2

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HRID 244986 反应方程式

uspto-grants-2014_02 · 10.6084/m9.figshare.5104873.v1 · US08658681B2

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HRID 284464 反应方程式

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

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HRID 443874 反应方程式

uspto-grants-1981_04 · 10.6084/m9.figshare.5104873.v1 · US04261995

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HRID 508736 反应方程式

uspto-grants-2015_08 · 10.6084/m9.figshare.5104873.v1 · US09096545B2

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HRID 1088734 反应方程式

uspto-grants-1990_10 · 10.6084/m9.figshare.5104873.v1 · US04963573

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HRID 1098289 反应方程式

uspto-grants-2012_03 · 10.6084/m9.figshare.5104873.v1 · US08143274B2

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HRID 1098316 反应方程式

uspto-grants-2012_03 · 10.6084/m9.figshare.5104873.v1 · US08143274B2

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