2-Hydroxy-4-methylbenzonitrile

HCID 14388656

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基本情報

CAS: 18495-14-2
標準SMILES: Cc1ccc(C#N)c(O)c1
InChIKey: WAFLXCCXXVMUKI-UHFFFAOYSA-N
分子式: C8H7NO
平均分子量: 133.15 g/mol
単同位体質量: 133.05276384

名称と識別子

優先名称: 2-Hydroxy-4-methylbenzonitrile
IUPAC: 2-hydroxy-4-methylbenzonitrile
英語名: 2-Hydroxy-4-methyl-benzonitrile
分子式: C8H7NO
分子量: 133.15

名称と別名

2-Hydroxy-4-methylbenzonitrile18495-14-2DTXSID90559714RefChem:87422DTXCID20510494849-035-02-HYDROXY-4-METHYL-BENZONITRILEMFCD022619412-Hydroxy-4-methyk-benzonitrileBENZONITRILE, 2-HYDROXY-4-METHYL-SCHEMBL2614496CL8169

名称をさらに表示

SCHEMBL17796273Benzonitrile,2-hydroxy-4-methyl-AKOS011586562AB11820CS-W023066FH42036AC-22655DS-12556

データベース識別子

CAS: 18495-14-2
PubChem CID: 14388656
DTXSID: DTXSID90559714
EC Number: 849-035-0
Nikkaji: J3.444.318A

物性

構造計算による物性

XLogP: 2
極性表面積: 44 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 87 °C · 87 °C
沸点: 286 · 286.0±28.0 °C(Predicted)
比重(密度): 1.17 · 1.17±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 7.28 · 7.28±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

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)

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