Methyl 5-bromovalerate

HCID 79557CAS 5454-83-1

기본 정보

표준 SMILES: COC(=O)CCCCBr
InChIKey: RAVVJKCSZXAIQP-UHFFFAOYSA-N
분자식: C6H11BrO2
평균 분자량: 195.05 g/mol
단동위원소 질량: 193.99424169

이름 및 식별자

우선 이름: Methyl 5-bromovalerate
IUPAC: methyl 5-bromopentanoate
영어명: Methyl 5-bromovalerate
분자식: C6H11BrO2
분자량: 195.05

이름 및 동의어

Methyl 5-bromovalerateMethyl 5-bromopentanoatePentanoic acid, 5-bromo-, methyl esterEINECS 226-709-7NSC 23228Br(CH2)4C(O)OCH3DTXSID4063907RAVVJKCSZXAIQP-UHFFFAOYSA-RefChem:157680DTXCID3041744226-709-7InChI=1/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3

이름 더 보기

5-broMo-Methyl E5-broMo-pentanoateMETHYL 5-BROMVALERATEMethyl 5-bromoacetateMethyl5-Bromovalerate>Methyl5-bromovalerate,97%Methyl 5-broMovalerate 97%

RAVVJKCSZXAIQP-UHFFFAOYSA-N5454-83-15-Bromovaleric acid methyl esterMFCD00000265methyl-5-bromovalerate5-bromopentanoic acid methyl esterMethyl omega-bromopentanoateMethyl .omega.-bromopentanoate

데이터베이스 식별자

CAS: 5454-83-1
PubChem CID: 79557
DTXSID: DTXSID4063907
EC Number: 226-709-7
Nikkaji: J102.135D

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 9
형식 전하: 0
복잡도: 83.1

물리화학적 성질

끓는 점: 79 · 79-80°C 4mm
밀도: 1.363 g/mL · 1.363 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.463(lit.)
인화점: 211 °F · 211 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 액체
Specific Gravity: 1.363 · 1.363
색상: 무색투명~갈색
수용성: 물에 약간 용해됩니다.
BRN: 1749649 · 1749649
InChI: InChI=1S/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKey: RAVVJKCSZXAIQP-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCCBr
EPA: 5 · Methyl 5-bromovalerate (5454-83-1)

화학적 성질

CLEAR COLOURLESS TO BROWN LIQUID

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationPentanoic acid, 5-bromo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)