(3-ブロモ-2-メチルフェニル)メタノール

(3-Bromo-2-methylphenyl)methanol

HCID 10035697CAS 83647-43-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c(Br)cccc1CO
InChIKey: XYDXDWXAAQXHLK-UHFFFAOYSA-N
分子式: C8H9BrO
平均分子量: 201.06 g/mol
単同位体質量: 199.98367701

名称と識別子

優先名称: (3-Bromo-2-methylphenyl)methanol
IUPAC: (3-bromo-2-methylphenyl)methanol
現地名: (3-ブロモ-2-メチルフェニル)メタノール
英語名: (3-broMo-2-Methylphenyl)Methanol
分子式: C8H9BrO
分子量: 201.06

名称と別名

(3-BROMO-2-METHYLPHENYL)METHANOL83647-43-23-bromo-2-methylBenzenemethanolDTXSID30434495RefChem:399966DTXCID20385321112-305-73-bromo-2-methylbenzyl alcohol3-Bromo-2-methyl-benzenemethanolBenzenemethanol, 3-bromo-2-methyl-MFCD11847531(3-bromo-2-methyl-phenyl)methanol

名称をさらに表示

(3-ブロモ-2-メチルフェニル)メタノール2-methyl-3-bromobenzyl alcohol(3-broMo-2-Methylphenyl)Methano3-Bromo-2-methylbenzylalcohol97%3-Bromo-2-methylbenzyl alcohol 97%(3-broMo-2-Methylphenyl)Methanol ISO 9001：2015 REACH(3-Bromo-2-methylphenyl)methanol, (3-Bromo-o-tolyl)methanol

(3-Bromo-2-methyl-phenyl)-methanolSCHEMBL147988SCHEMBL169532752-Methyl-3-bromo-phenylmethanolXYDXDWXAAQXHLK-UHFFFAOYSA-N(3-bromo-2-methylphenyl) methanolAKOS014882525CS-W000403

データベース識別子

CAS: 83647-43-2
PubChem CID: 10035697
DTXSID: DTXSID30434495
EC Number: 112-305-7

物性

構造計算による物性

XLogP: 2.1
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
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: 103 · 103-104 °C(Solv: benzene (71-43-2))
沸点: 286.4 · 286.4±25.0 °C(Predicted)
比重(密度): 1.481 · 1.481±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: crystalline needles
酸解離定数(Pka): 14.29 · 14.29±0.10(Predicted)
色: Faint beige to faint brown

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2906290090

化学と産業

応用分野 · 1 件

説明3-Bromo-2-methylbenzyl alcohol is a pharmaceutical intermediate, which is obtained by esterification and reduction of 3-bromo-2-methylbenzoic acid. Literature reports that 3-bromo-2-methylbenzyl alcohol can be used to prepare fused ring compounds as PD-1/PD-L1 inhibitors, which have the advantages of high activity, high bioavailability, drug stability, and oral administration.