CAS 128495-45-4 (4-Fluoro-3-methoxyphenyl)methanol (HCID 593590)

基本情報

CAS: 128495-45-4
標準SMILES: COc1cc(CO)ccc1F
InChIKey: FZEDGSMVRLKUOQ-UHFFFAOYSA-N
分子式: C8H9FO2
平均分子量: 156.15 g/mol
単同位体質量: 156.05865775

名称と識別子

優先名称: (4-Fluoro-3-methoxyphenyl)methanol
IUPAC: (4-fluoro-3-methoxyphenyl)methanol
英語名: 4-Fluoro-3-methoxybenzyl alcohol
分子式: C8H9FO2
分子量: 156.15

名称と別名

128495-45-4(4-Fluoro-3-methoxyphenyl)methanolDTXSID70343971RefChem:208766DTXCID70295047639-423-64-FLUORO-3-METHOXYBENZYL ALCOHOLBenzenemethanol, 4-fluoro-3-methoxy-MFCD00272133(4-fluoro-3-methoxy-phenyl)-methanolBenzyl alcohol, 4-fluoro-3-methoxy-SCHEMBL695880

名称をさらに表示

RARECHEM AL BD 03894-Fluoro-3-methoxybenzylalcohol97%(4-fluoro-4-methoxyphenyl)methanol4-Fluoro-3-methoxybenzylalcohol,95%4-Fluoro-3-methoxybenzyl alcohol 97%(4-Fluoro-3-methoxyphenyl)methanol - [F72483]2-Fluoro-5-(hydroxymethyl)anisole, (4-Fluoro-3-methoxyphenyl)methanol

4-fluoro-3-methoxybenzyl-alcoholSCHEMBL7668150SCHEMBL16954907SCHEMBL30484271(4-Fluoro-3-methoxyphenyl) methanolCL8731SBB054758(4-Fluoro-3-methoxyphenyl)methanol #

データベース識別子

CAS: 128495-45-4
PubChem CID: 593590
DTXSID: DTXSID70343971
EC Number: 639-423-6

物性

構造計算による物性

XLogP: 1.1
極性表面積: 29.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 119

物理化学的性質

融点: 48 · 48-49℃
沸点: 260 ℃ · 260℃
比重(密度): 1.187 · 1.187
闪点: 126 ℃ · 126℃
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 13.98 · 13.98±0.10(Predicted)
外見: crystalline solid
色: White
InChI: 1S/C8H9FO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4,10H,5H2,1H3
InChIKey: FZEDGSMVRLKUOQ-UHFFFAOYSA-N
SMILES: COc1cc(CO)ccc1F
CAS データベース: 128495 · 128495-45-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.