1-브로모-4-메틸펜테인

Pentane, 1-bromo-4-methyl-

HCID 69385

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 626-88-0
표준 SMILES: CC(C)CCCBr
InChIKey: XZKFBZOAIGFZSU-UHFFFAOYSA-N
분자식: C6H13Br
평균 분자량: 165.07 g/mol
단동위원소 질량: 164.02006252

이름 및 식별자

우선 이름: Pentane, 1-bromo-4-methyl-
IUPAC: 1-bromo-4-methylpentane
현지명: 1-브로모-4-메틸펜테인
영어명: 1-Bromo-4-methylpentane
분자식: C6H13Br
분자량: 165.07

이름 및 동의어

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

이름 더 보기

1-브로모-4-메틸펜탄1-브로모-4-메틸펜테인Bromomethylpentane1-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 3
무거운 원자 수: 7
형식 전하: 0
복잡도: 33.2

실험 및 물리화학적 성질

SpringerMaterials PropertiesOptical coefficient

물리화학적 성질

녹는점: -44.22 °C · -44.22°C (estimate)
끓는 점: 146 °C · 146 °C (lit.)
밀도: 1.134 g/mL · 1.134 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.446(lit.)
인화점: 112 °F · 112 °F
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
InChI: 1S/C6H13Br/c1-6(2)4-3-5-7/h6H,3-5H2,1-2H3
InChIKey: XZKFBZOAIGFZSU-UHFFFAOYSA-N
SMILES: CC(C)CCCBr
NIST: 1 · Pentane, 1-bromo-4-methyl-(626-88-0)
EPA: 1 · Pentane, 1-bromo-4-methyl- (626-88-0)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
HS 번호: 2903.39.1550
risk_code: 10-51/53-36-22
hazard_code: Xn,N
safety_code: 16-36-61-26
포장분류: III
위험 등급: 3
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

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

응용 분야 · 2건

용도1-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.

일반 설명1-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.