CAS 74785-02-7 2-(Bromomethyl)benzyl alcohol (HCID 10943522)

基本情報

CAS: 74785-02-7
標準SMILES: OCc1ccccc1CBr
InChIKey: JDBQNNKIOFSPOA-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: 2-(Bromomethyl)benzyl alcohol
IUPAC: [2-(bromomethyl)phenyl]methanol
英語名: 2-(Bromomethyl)benzyl alcohol, 95%
分子式: C8H9BrO
分子量: 201.06

名称と別名

74785-02-72-(Bromomethyl)benzyl alcoholDTXSID50449243RefChem:84603DTXCID80400064664-279-6JDBQNNKIOFSPOA-UHFFFAOYSA-N(2-(Bromomethyl)phenyl)methanol[2-(bromomethyl)phenyl]methanol2-HydroxymethylbenzylbromideMFCD084576422-(Bromomethyl)benzyl alcohol, 95%

名称をさらに表示

BenzeneMethanol, 2-(broMoMethyl)-2-(BroMoMethyl)benzyl alcohol 95%2-(Bromomethyl)benzenemethanol, 2-Hydroxymethylbenzylbromide

o-bromomethylbenzyl alcohol2-hydroxymethylbenzyl bromideSCHEMBL1665373SCHEMBL5750300SCHEMBL27495832SCHEMBL29791054AKOS016011653DS-7002

データベース識別子

CAS: 74785-02-7
PubChem CID: 10943522
DTXSID: DTXSID50449243
EC Number: 664-279-6
Nikkaji: J1.141.240H

物性

構造計算による物性

XLogP: 1.6
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: 2
重原子数: 10
形式電荷: 0
複雑度: 95.3

物理化学的性質

融点: 66 · 66-68 °C
沸点: 279.6 · 279.6±20.0 °C(Predicted)
比重(密度): 1.514 · 1.514±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 14.18 · 14.18±0.10(Predicted)
外見: solid
InChI: InChI=1S/C8H9BrO/c9-5-7-3-1-2-4-8(7)6-10/h1-4,10H,5-6H2
InChIKey: JDBQNNKIOFSPOA-UHFFFAOYSA-N
SMILES: C1(CO)=CC=CC=C1CBr

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: UN 3261 8/PG 2
risk_code: 22-34-43-50
hazard_code: C,N
safety_code: 26-28-36/37/39-45-61
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Dam.Eye Dam. 1Skin Corr. 1BSkin Sens. 1
ストレージクラス: 8A - Combustible corrosive hazardous materials