1-(ジメトキシメチル)-4-ブロモベンゼン

1-Bromo-4-(dimethoxymethyl)benzene

HCID 688342CAS 24856-58-4

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(OC)c1ccc(Br)cc1
InChIKey: TWFNGPDYMFEHOB-UHFFFAOYSA-N
分子式: C9H11BrO2
平均分子量: 231.09 g/mol
単同位体質量: 229.99424169

名称と識別子

優先名称: 1-Bromo-4-(dimethoxymethyl)benzene
IUPAC: 1-bromo-4-(dimethoxymethyl)benzene
現地名: 1-(ジメトキシメチル)-4-ブロモベンゼン
英語名: 4-BROMOBENZALDEHYDE DIMETHYL ACETAL
分子式: C9H11BrO2
分子量: 231.09

名称と別名

4-Bromobenzaldehyde dimethyl acetal1-bromo-4-(dimethoxymethyl)benzene24856-58-4DTXSID70350882RefChem:430594DTXCID60301949629-494-1918-110-0MFCD01320499Benzene, 1-bromo-4-(dimethoxymethyl)-SCHEMBL65024-bromobenzaldehyde dimethyl ketal

名称をさらに表示

1-(ジメトキシメチル)-4-ブロモベンゼン4-ブロモベンズアルデヒドジメチルアセタール1-ブロモ-4-(ジメトキシメチル)ベンゼン(4-ブロモフェニル)ジメトキシメタンp-ブロモベンズアルデヒドジメチルアセタール1-ブロモ-4-ジメトキシメチルベンゼン(4-Bromophenyl)dimethoxymethane1-(Dimethoxymethyl)-4-bromobenzene4 Bromobenzaldehyde dimethyl actalP-BROMO BENZALDEHYDE DIMETHYLACETALBenzene,1-bromo-4-(dimethoxymethyl)-1,1-dimethoxy-1-(4-bromophenyl)methane4-BroMobenzaldehyde diMethyl acetal 98%

4-bromo-benzaldehyde dimethyl ketal4-Bromobenzaldehyde dimethyl acetal, 98%B58194-bromo-benzaldehyde dimethyl acetal4-bromo-benzaldehyde di1-bromo-4-dimethoxymethyl benzene1-bromo-4-dimethoxymethyl-benzeneTWFNGPDYMFEHOB-UHFFFAOYSA-N

データベース識別子

CAS: 24856-58-4
PubChem CID: 688342
DTXSID: DTXSID70350882
EC Number: 629-494-1、918-110-0
Nikkaji: J314.386D

物性

構造計算による物性

XLogP: 2.2
極性表面積: 18.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 118

物理化学的性質

沸点: 254 °C · 254 °C(lit.)
比重(密度): 1.383 g/mL · 1.383 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.532(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Inert atmosphere,Room Temperature
外見: 液体
色: Colorless to Light yellow
水溶解度: 水に不溶。
InChI: 1S/C9H11BrO2/c1-11-9(12-2)7-3-5-8(10)6-4-7/h3-6,9H,1-2H3
InChIKey: TWFNGPDYMFEHOB-UHFFFAOYSA-N
SMILES: COC(OC)c1ccc(Br)cc1

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Regulatory InformationStatus: Active Update: 20-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21851

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2913000090
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

使用4-Bromobenzaldehyde dimethyl acetal, is used to produce other chemicals, it is used to produce 1-Bromo-4-bromomethyl-benzene at ambient temperature.

一般的な説明4-Bromobenzaldehyde diethyl acetal is an acetal derivative of 4-bromobenzaldehyde. Its enthalpy of vaporization at boiling point (527.15K) is 46.499kjoule/mol. 4-Bromobenzaldehyde diethyl acetal can be synthesized by reacting 4-bromobenzaldehyde with methanol in the presence of triethylamine and titanium chloride.