3-Methoxybenzonitrile 分子结构式
HCID73712

3-Methoxybenzonitrile

C8H7NO133.15 g/molCAS 1527-89-5

IDENTITY

结构与身份

标准SMILES
COc1cccc(C#N)c1
InChIKey
KLXSUMLEPNAZFK-UHFFFAOYSA-N
分子式
C8H7NO
平均分子量
133.15 g/mol
单同位素质量
133.05276385

COMPUTED

结构计算性质

已同步
XLogP
1.4
极性表面积
33 Ų
氢键供体
0
氢键受体
2
可旋转键
1
重原子
10
形式电荷
0
复杂度
147

GHS

GHS分类

来源:PubChem
GHS Classification

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (97.8%): 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 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (87%): 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 46 reports by companies from 6 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 (97.8%);Acute Tox. 4 (97.8%);Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);Acute Tox. 4 (97.8%);STOT SE 3 (87%)

ALIASES

名称与别名

共 52 条
3-METHOXYBENZONITRILE1527-89-5Benzonitrile, 3-methoxy-m-Cyanoanisolem-Anisonitrilem-MethoxybenzonitrileBenzonitrile, m-methoxy-UY5E89BBS6NSC-225049DTXSID4074695meta-methoxybenzonitrileRefChem:94632DTXCID4034940216-201-33-Cyanoanisole3-methoxy benzonitrilem-MethoxybenzontrileMFCD000018013-anisonitrile3-methoxybenzenecarbonitrile

REACTIONS

参与反应

30
HRID 64540 反应方程式

uspto-grants-2016_09 · 10.6084/m9.figshare.5104873.v1 · US09450195B2

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HRID 202704 反应方程式

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

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HRID 206985 反应方程式

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

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HRID 273097 反应方程式

uspto-grants-2008_11 · 10.6084/m9.figshare.5104873.v1 · US07456200B2

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HRID 532906 反应方程式

uspto-grants-2014_10 · 10.6084/m9.figshare.5104873.v1 · US08853203B2

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HRID 539464 反应方程式

uspto-grants-2014_10 · 10.6084/m9.figshare.5104873.v1 · US08871361B2

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HRID 539482 反应方程式

uspto-grants-2014_10 · 10.6084/m9.figshare.5104873.v1 · US08871361B2

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HRID 566545 反应方程式

uspto-grants-2001_01 · 10.6084/m9.figshare.5104873.v1 · US06174898B1

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