4-Bromo-2-(trifluoromethyl)benzonitrile 分子结构式
HCID22337825

4-Bromo-2-(trifluoromethyl)benzonitrile

C8H3BrF3N250.01 g/molCAS 191165-13-6

IDENTITY

结构与身份

标准SMILES
N#Cc1ccc(Br)cc1C(F)(F)F
InChIKey
XZZVLHLYHDELAI-UHFFFAOYSA-N
分子式
C8H3BrF3N
平均分子量
250.01 g/mol
单同位素质量
248.9401

COMPUTED

结构计算性质

已同步
XLogP
3.2
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
13
形式电荷
0
复杂度
229

GHS

GHS分类

来源:PubChem
GHS Classification

Danger

H301+H311+H331 (20%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H301 (60%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral];H311 (60%): Toxic in contact with skin [Danger Acute toxicity, dermal];H312 (20%): 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];H330 (40%): Fatal if inhaled [Danger Acute toxicity, inhalation];H331 (20%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 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. 3 (60%);Acute Tox. 4 (20%);Acute Tox. 3 (60%);Acute Tox. 4 (20%);Skin Irrit. 2 (100%);Eye Irrit. 2A (100%);Acute Tox. 2 (40%);Acute Tox. 3 (20%);Acute Tox. 4 (20%);STOT SE 3 (80%)

ALIASES

名称与别名

共 29 条
4-Bromo-2-(trifluoromethyl)benzonitrile191165-13-6DTXSID90624956RefChem:290665DTXCID60575709642-806-0Benzonitrile, 4-bromo-2-(trifluoromethyl)-MFCD066594664-BROMO-2-TRIFLUOROMETHYLBENZONITRILE4-bromo-2-(trifluoromethyl)benzenecarbonitrile5-Bromo-2-cyanobenzotrifluorideSCHEMBL1226983CL8208SBB055123AKOS005257260AB25932AC-1134CS-W007955FB34005PS-7481

REACTIONS

参与反应

32
HRID 99806 反应方程式

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

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HRID 167245 反应方程式

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

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HRID 192495 反应方程式

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

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HRID 295849 反应方程式

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

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HRID 389874 反应方程式

uspto-grants-2013_02 · 10.6084/m9.figshare.5104873.v1 · US08383608B2

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HRID 389882 反应方程式

uspto-grants-2013_02 · 10.6084/m9.figshare.5104873.v1 · US08383608B2

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HRID 389887 反应方程式

uspto-grants-2013_02 · 10.6084/m9.figshare.5104873.v1 · US08383608B2

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HRID 389891 反应方程式

uspto-grants-2013_02 · 10.6084/m9.figshare.5104873.v1 · US08383608B2

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