(3-Bromopropyl)benzene (HCID 12503)

名称と識別子

優先名称: (3-Bromopropyl)benzene
IUPAC: 3-bromopropylbenzene
現地名: 3-フェニルプロピルブロミド
英語名: 1-Bromo-3-phenylpropane
分子式: C9H11Br
分子量: 199.09

名称と別名

(3-Bromopropyl)benzene1-BROMO-3-PHENYLPROPANE3-Phenylpropyl bromide3-bromopropylbenzene3-Bromo-1-phenylpropaneBenzene, (3-bromopropyl)-1-Phenyl-3-bromopropane(gamma-Bromopropyl)benzene(.gamma.-Bromopropyl)benzeneUNII-6VX623QN9VNSC 1334386VX623QN9V

名称をさらに表示

3-フェニルプロピルブロミド3-フェニルプロピルブロミド3-ブロモプロピルベンゼン(3-ブロモプロピル)ベンゼン1-フェニル-3-ブロモプロパン3-フェニル-1-ブロモプロパン1-(3-ブロモプロピル)ベンゼン1-ブロモ-3-フェニルプロパンヒドロシンナミルブロミド1ブロモ3フェニルプロパン(3‐ブロモプロピル)ベンゼン3-Phenyl-1-bromopropane(3-Bromopropyl)benzene~3-Phenylpropyl bromide1-Bromo-3-phenyLTIMTEC-BB SBB0088351-Bromo-3-phenylpropHydrocinnamyl bromideG-PHENYLPROPYL BROMIDE

.GAMMA.-BROMOPROPYL)BENZENEEINECS 211-294-7NSC-133438.gamma.-Phenylpropyl bromideDTXSID1060924EC 211-294-73Bromo1phenylpropane3phenylpropyl bromide

データベース識別子

CAS: 637-59-2
PubChem CID: 12503
DTXSID: DTXSID1060924
ChEMBL: CHEMBL4203225
UNII: 6VX623QN9V
EC Number: 211-294-7
Nikkaji: J144.046B

物性

構造計算による物性

XLogP: 3.7
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 3
重原子数: 10
形式電荷: 0
複雑度: 74.8

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Monoaromatics

SpringerMaterials PropertiesDensity

LogP3.72

Vapor Pressure0.06 [mmHg]

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: -10 °C · -10°C (estimate)
沸点: 237 · 237-238 °C (lit.)
比重(密度): 1.31 g/mL · 1.31 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.546(lit.)
闪点: 215 °F · 215 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム、メタノール
外見: 液体
比重: 1.31 · 1.31
色: 無色透明～薄黄色
水溶解度: 不溶性
BRN: 2205527 · 2205527
InChI: 1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey: XMZQWZJMTBCUFT-UHFFFAOYSA-N
SMILES: BrCCCc1ccccc1
CAS データベース: 637 · 637-59-2(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1-Bromo-3-phenylpropane(637-59-2)
EPAの化学物質情報: (3-Bromopropyl)benzene (637-59-2)

化学的性質

化学的特性Colorless to light yellow liqui

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (52.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 76 reports by companies from 9 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: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10186

3-Phenylpropyl bromide: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

A skin and strong eye irritant; Harmful by ingestion; May cause allergic reactions in sensitive individuals; [Sigma-Aldrich MSDS] Search for (637-59-2[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization): no results; [PubMed] See (2-Bromoethyl)benzene and Benzyl bromide.

Hazard Classes and CategoriesAcute Tox. 4 (52.6%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 2810
hs_code: 29036990
risk_code: 22-36/38-36/37/38
消防法: 危-4-3-III
hazard_code: Xn,Xi
safety_code: 26-37/39
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

用途と製造

General Manufacturing InformationBenzene, (3-bromopropyl)-: ACTIVE

応用分野

用途有機合成原料。

使用1-Bromo-3-phenylpropane is used in the synthesis of MraY natural inhibitors as antibacterial agents. Also used in the preparation of quinolinone derivatives as potent and selective MAO-B inhibitors.

調製方法

純化方法Wash the bromide successively with conc H2SO4, water, 10% aqueous Na2CO3 and again with water, then dry it with CaCl2 and fractionally distil it just before use. [Beilstein 5 IV 982.]