CAS 55289-04-8 3-Hydroxy-2-methylbenzonitrile (HCID 22616094)

基本情報

CAS: 55289-04-8
標準SMILES: Cc1c(O)cccc1C#N
InChIKey: BQAMEYNBQIHQPO-UHFFFAOYSA-N
分子式: C8H7NO
平均分子量: 133.15 g/mol
単同位体質量: 133.05276385

名称と識別子

優先名称: 3-Hydroxy-2-methylbenzonitrile
IUPAC: 3-hydroxy-2-methylbenzonitrile
英語名: 3-Hydroxy-2-methylbenzonitrile
分子式: C8H7NO
分子量: 133.15

名称と別名

3-HYDROXY-2-METHYLBENZONITRILE55289-04-8DTXSID10626957RefChem:279791DTXCID30577710959-296-3MFCD026830353-Hydroxy-2-methyl-benzonitrileSCHEMBL2137032AKOS006277473MB02463DS-11629

名称をさらに表示

Benzonitrile, 3-hydroxy-2-methyl-

SY113471CS-0019221EN300-7466383-CYANO-2-METHYLPHENOLAMY28881FT-0647180SCHEMBL17796260SCHEMBL29451048

データベース識別子

CAS: 55289-04-8
PubChem CID: 22616094
DTXSID: DTXSID10626957
EC Number: 959-296-3

物性

構造計算による物性

XLogP: 1.6
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: 110 · 110-111 °C
沸点: 263.4 · 263.4±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): 8.93 · 8.93±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): 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)

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