4-Bromobenzyl alcohol (HCID 70119)

名称と識別子

優先名称: 4-Bromobenzyl alcohol
IUPAC: (4-bromophenyl)methanol
現地名: 4-ブロモベンジルアルコール
英語名: 4-Bromobenzyl alcohol
分子式: C7H7BrO
分子量: 187.03

名称と別名

4-Bromobenzyl alcohol(4-Bromophenyl)methanol873-75-6Para-Bromobenzyl AlcoholDTXSID50236276RefChem:520476DTXCID50158767212-851-7p-Bromobenzyl alcoholBenzenemethanol, 4-bromo-4-bromobenzylalcoholMFCD00004650

名称をさらに表示

4-ブロモベンジルアルコール(4-ブロモフェニル)メタノール4-ブロモベンゼンメタノール4-ブロモフェニルメタノールp-ブロモベンジルアルコール4‐ブロモベンジルアルコールBrombenzylalcoholRARECHEM AL BD 0075BroMo-benzyl alcohol4-Brom-benzyl alcohol4-BromobenzenemethanolOn broMobenzeneMethanol

CCRIS 5119(4-bromophenyl)-methanol(4-Bromo-phenyl)-methanolEINECS 212-851-7Benzyl alcohol, p-bromo-(4-bromophenyl)methan-1-olSCHEMBL104349CHEMBL184410

データベース識別子

CAS: 873-75-6
PubChem CID: 70119
DTXSID: DTXSID50236276
ChEMBL: CHEMBL184410
EC Number: 212-851-7
Nikkaji: J149.813D

物性

構造計算による物性

XLogP: 2
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: 9
形式電荷: 0
複雑度: 77

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.15

物理化学的性質

融点: 75 · 75-77 °C (lit.)
沸点: 220.79 °C · 220.79°C (rough estimate)
比重(密度): 1.3839 · 1.3839 (rough estimate)
蒸気圧: 0.083 Pa · 0.083Pa at 20℃
屈折率: 1.584 · 1.5840 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 1 g/10mL、透明～微濁、無色～微黄色 · ジオキサン：可溶1g/10mL、透明～微濁、無色～微黄色
酸解離定数(Pka): 14.16 · 14.16±0.10(Predicted)
外見: 結晶または結晶性粉末
色: 白～ややベージュ
水溶解度: 2.31 g/L · 2.31g/L at 20℃
BRN: 1931620 · 1931620
InChI: 1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey: VEDDBHYQWFOITD-UHFFFAOYSA-N
SMILES: OCc1ccc(Br)cc1
LogP: 1.59 at · 1.59 at 20℃
CAS データベース: 873 · 873-75-6(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzenemethanol, 4-bromo-(873-75-6)

化学的性質

化学的特性WHITE TO SLIGHTLY BEIGE CRYSTALS OR CRYST. POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, 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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 01-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24696

Benzenemethanol, 4-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

安全データ

wgk: 3
hs_code: 29062990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Hazard Classifications: Aquatic Chronic 3
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-Bromobenzyl alcohol was used in the synthesis of:hydroxyl end functionalized, substituted polyfluoreneamphiphilic, symmetric rod-coil, triblock copolymer of poly(9,9-didodecylfluorene-2,7-diyl) and poly(hydroxyl ethyl methacrylate)

一般的な説明4-Bromobenzyl alcohol undergoes three-component reaction with acetylferrocene and arylboronic acid to give ferrocenyl ketones containing biaryls. It undergoes oxidation reaction in the presence of polyvinylpolypyrrolidone-supported hydrogen peroxide, silica sulfuric acid and ammonium bromide to yield 4-bromobenzaldehyde. It undergoes efficient trimethylsilylation reaction with 1,1,1,3,3,3-hexamethyldisilazane in the presence of catalytic amount of aspartic acid in acetonitrile.