1-ブロモ-4-メチルペンタン

Pentane, 1-bromo-4-methyl-

HCID 69385

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 626-88-0
標準SMILES: CC(C)CCCBr
InChIKey: XZKFBZOAIGFZSU-UHFFFAOYSA-N
分子式: C6H13Br
平均分子量: 165.07 g/mol
単同位体質量: 164.02006252

名称と識別子

優先名称: Pentane, 1-bromo-4-methyl-
IUPAC: 1-bromo-4-methylpentane
現地名: 1-ブロモ-4-メチルペンタン
英語名: 1-Bromo-4-methylpentane
分子式: C6H13Br
分子量: 165.07

名称と別名

1-Bromo-4-methylpentane626-88-04-Methylpentyl bromidePentane, 1-bromo-4-methyl-EINECS 210-968-8NSC 159166DTXSID8060826RefChem:859889DTXCID0043424210-968-81-bromo-4-methyl-pentaneMFCD00013544

名称をさらに表示

1-ブロモ-4-メチルペンタン1-ブロモ-4-メチルペンタン臭化物4-メチルペンチルブロミド1-ブロモ-4-メチルペンタン>98%Bromomethylpentane1-Bromo-4-methylpent1-brom-4-methylpentan1-bromo-5-methylpentaneIsopentylmethyl bromide1-bromo-4-methyl-pentan

1-BROMO-4-METHYL PENTANENSC159166SCHEMBL388997Br(CH2)3CH(CH3)21-Bromo-4-methylpentane, 97%AKOS009156804NSC-159166O10389

データベース識別子

CAS: 626-88-0
PubChem CID: 69385
DTXSID: DTXSID8060826
EC Number: 210-968-8
Nikkaji: J94.878K

物性

構造計算による物性

XLogP: 3
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: 7
形式電荷: 0
複雑度: 33.2

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

物理化学的性質

融点: -44.22 °C · -44.22°C (estimate)
沸点: 146 °C · 146 °C (lit.)
比重(密度): 1.134 g/mL · 1.134 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.446(lit.)
闪点: 112 °F · 112 °F
貯蔵温度: 2 · 2-8°C
外見: clear liquid
色: Colorless to Almost colorless
InChI: 1S/C6H13Br/c1-6(2)4-3-5-7/h6H,3-5H2,1-2H3
InChIKey: XZKFBZOAIGFZSU-UHFFFAOYSA-N
SMILES: CC(C)CCCBr
CAS データベース: 626 · 626-88-0(CAS DataBase Reference)
NISTの化学物質情報: 1 · Pentane, 1-bromo-4-methyl-(626-88-0)
EPAの化学物質情報: 1 · Pentane, 1-bromo-4-methyl- (626-88-0)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 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

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 2903.39.1550
risk_code: 10-51/53-36-22
化審法: (2)-67
消防法: 危-4-2-III
hazard_code: Xn,N
safety_code: 16-36-61-26
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationPentane, 1-bromo-4-methyl-: ACTIVE

応用分野 · 2 件

使用1-Bromo-4-methylpentane is an alkylating agent. It can be used in organic synthesis diethyl 2-(4′-methylpentyl)malonate; 1,3-bis(4-(isopentyloxy)phenyl)urea, 1,3-bis(4-(isopentyloxy)phenyl)thiourea.

一般的な説明1-Bromo-4-methylpentane can be synthesized by treating 4-methyl-1-pentanol with phosphorous tribromide. The conformational analysis of its liquid-state and solid-state IR and Raman spectra and showed the presence of a mixture of PC,PH, and P′H conformers.