2-브로모-노르말부틸산메틸에스테르

Butanoic acid, 2-bromo-, methyl ester

HCID 95577CAS 3196-15-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCC(Br)C(=O)OC
InChIKey: UFQQDNMQADCHGH-UHFFFAOYSA-N
분자식: C5H9BrO2
평균 분자량: 181.03 g/mol
단동위원소 질량: 179.97859163

이름 및 식별자

우선 이름: Butanoic acid, 2-bromo-, methyl ester
IUPAC: methyl 2-bromobutanoate
현지명: 2-브로모-노르말부틸산메틸에스테르
영어명: 2-Bromobutyric acid methyl ester
분자식: C5H9BrO2
분자량: 181.03

이름 및 동의어

Methyl 2-bromobutyrate3196-15-4Methyl 2-bromobutanoateButanoic acid, 2-bromo-, methyl esterEINECS 221-699-0NSC 21974DTXSID50863122RefChem:571365DTXCID90811788221-699-02-Bromobutyric Acid Methyl EsterMETHYL2-BROMOBUTYRATE

이름 더 보기

2-브로모-노르말부틸산메틸에스테르메틸 2-브로모뷰티르산Methyl-Bromobutyrate2-BromomethylbutyrateMETHYL-2-BROMOBUYRATEα-Bromomethylbutyrate2-Bromobutyrate methyl2-methyl bromobutanoateMethyl-2-bromo butryrateMethyl2-bromobutyrate,97%

MFCD00009666NSC-21974Methyl-2-bromobutyratealpha-bromobutyric acid methyl esterMethyl bromobutyrateMethyl 2 bromobutyratemethyl-2-bromobutanoateMethylaethylbromessigester

데이터베이스 식별자

CAS: 3196-15-4
PubChem CID: 95577
DTXSID: DTXSID50863122
UNII: N8622LJU36
EC Number: 221-699-0
Nikkaji: J125.369G

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 82.5

물리화학적 성질

녹는점: 116 °C · 116 °C
끓는 점: 137 · 137-138 °C/50 mmHg (lit.)
밀도: 1.573 g/mL · 1.573 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.452(lit.)
인화점: 155 °F · 155 °F
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 투명한 액체
색상: 무색~연황색
Specific Gravity: 1.573 · 1.573
수용성: 알코올과 에테르에 용해되며 물에는 약간 용해됩니다.
BRN: 1720826 · 1720826
InChI: InChI=1S/C5H9BrO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3
InChIKey: UFQQDNMQADCHGH-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(Br)CC
EPA: 2 · Methyl 2-bromobutyrate (3196-15-4)

화학적 성질

clear slightly yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (98%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (98%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 3
HS 번호: 29159000
risk_code: 34-38-11
hazard_code: C,Xi,F
safety_code: 26-36/37/39-45-24-16-9
포장분류: III
위험 등급: 8
F 고인화성물질: 19
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing InformationButanoic acid, 2-bromo-, methyl ester: ACTIVE

응용 분야 · 1건

용도Methyl 2-bromobutyrate is used in the synthesis of racemic indene ester via Reformatsky reaction with 5-methoxy-1-indanone. (E)-2-methoxymethylene-butyric acid methyl ester via reformatsky reaction with α,α-dichloromethyl methyl ether in the presence of zinc dust.