4-Formyl-3-methoxybenzonitrile 分子结构式
HCID16659251

4-Formyl-3-methoxybenzonitrile

C9H7NO2161.16 g/molCAS 21962-45-8

IDENTITY

结构与身份

标准SMILES
COc1cc(C#N)ccc1C=O
InChIKey
ZXENVSJZOHXCKL-UHFFFAOYSA-N
分子式
C9H7NO2
平均分子量
161.16 g/mol
单同位素质量
161.04767847

COMPUTED

结构计算性质

已同步
XLogP
1.3
极性表面积
50.1 Ų
氢键供体
0
氢键受体
3
可旋转键
2
重原子
12
形式电荷
0
复杂度
206

GHS

GHS分类

来源:PubChem
GHS Classification

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H412 (50%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, 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 6 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
Regulatory Information

Status: Active Update: 14-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5584

Hazard Classes and Categories

Acute Tox. 4 (16.7%);Acute Tox. 4 (16.7%);Skin Irrit. 2 (50%);Eye Irrit. 2A (100%);Acute Tox. 4 (16.7%);STOT SE 3 (50%);Aquatic Chronic 3 (50%)

REGULATORY

法规信息

来源:PubChem
Regulatory Information

Status: Active Update: 14-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5584

ALIASES

名称与别名

共 31 条
4-formyl-3-methoxybenzonitrile21962-45-8DTXSID20586553RefChem:99057DTXCID70537318804-777-44-CYANO-2-METHOXYBENZALDEHYDE2-methoxy-4-cyanobenzaldehydeMFCD077794914-formyl-3-methoxy-benzonitrile4-Cyaon-2-methoxybenzaldehydeFelodipine Impurity 15P4AT7MN65NSCHEMBL1398327SCHEMBL29955071Benzonitrile, 4-formyl-3-methoxy-CL8346Terephthalaldehydonitrile, 3-methoxy-AKOS006228725CS-W018926

REACTIONS

参与反应

48
HRID 107063 反应方程式

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

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HRID 170088 反应方程式

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

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HRID 171045 反应方程式

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

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HRID 205243 反应方程式

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

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HRID 223973 反应方程式

Imidazopyridines dataset

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HRID 675599 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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HRID 835270 反应方程式

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID 944196 反应方程式

Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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