3-アミノ-4-メチルベンジルアルコール

(3-Amino-4-methylphenyl)methanol

HCID 586243CAS 81863-45-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(CO)cc1N
InChIKey: BCQKYGYTOHXGLL-UHFFFAOYSA-N
分子式: C8H11NO
平均分子量: 137.18 g/mol
単同位体質量: 137.08406397

名称と識別子

優先名称: (3-Amino-4-methylphenyl)methanol
IUPAC: (3-amino-4-methylphenyl)methanol
現地名: 3-アミノ-4-メチルベンジルアルコール
英語名: 3-Amino-4-methylbenzyl alcohol
分子式: C8H11NO
分子量: 137.18

名称と別名

(3-Amino-4-methylphenyl)methanol81863-45-8benzenemethanol, 3-amino-4-methyl-RefChem:399850628-925-0InChI=1/C8H11NO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5,9H2,1H3-Amino-4-methylbenzyl alcoholMFCD000750513-amino-4-methylbenzylalcohol3-amino4-methylbenzyl alcoholSCHEMBL703673SCHEMBL4056677

名称をさらに表示

3-アミノ-4-メチルベンジルアルコール(3-Amino-4-methylphenyl)3-amino-4-methylphenmethylol3-AMino-4-Methylbenzyl alcohol 97%3-AMINO-4-METHYLBENZYL ALCOHOL USP/EP/BP

3-Amino 4-methylbenzyl alcohol3-(hydroxymethyl)-6-methylaniline(3-amino-4-methyl-phenyl)methanol(3-Amino-4-methylphenyl)methanol #SBB054776(3-amino-4-methylphenyl)methan-1-olAKOS0062239233-Amino-4-methylbenzyl alcohol, 97%

データベース識別子

CAS: 81863-45-8
PubChem CID: 586243
EC Number: 628-925-0
Nikkaji: J1.701.582F

物性

構造計算による物性

XLogP: 0.6
極性表面積: 46.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 105

物理化学的性質

融点: 107 · 107-109 °C (lit.)
沸点: 297.5 · 297.5±25.0 °C(Predicted)
比重(密度): 1.126 · 1.126±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 14.53 · 14.53±0.10(Predicted)
色: White to Light yellow to Light orange
InChI: 1S/C8H11NO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5,9H2,1H3
InChIKey: BCQKYGYTOHXGLL-UHFFFAOYSA-N
SMILES: Cc1ccc(CO)cc1N

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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.