Bromomethyl acetate

HCID 68536CAS 590-97-6

기본 정보

표준 SMILES: CC(=O)OCBr
InChIKey: NHYXMAKLBXBVEO-UHFFFAOYSA-N
분자식: C3H5BrO2
평균 분자량: 152.97 g/mol
단동위원소 질량: 151.9472915

이름 및 식별자

우선 이름: Bromomethyl acetate
IUPAC: bromomethyl acetate
영어명: Bromomethyl acetate
분자식: C3H5BrO2
분자량: 152.97

이름 및 동의어

Bromomethyl acetateBromomethanol acetateMethanol, bromo-, acetateMethanol, 1-bromo-, 1-acetateDTXSID00883451EINECS 209-696-2RefChem:121600DTXCID501022981209-696-2590-97-6acetic acid bromomethyl esterAcetoxymethyl Bromide

이름 더 보기

brommethylacetatBromomethyl acetate,97%BROMOMETHANOLACETATEACETOXYMETHYLBROMIDEbromo-methanoacetatebromomethyl ethanoateBromomethyl Acetate >BroMoMethyl acetate 95%

MFCD00000170Bromomethyl Acetate (~90%)AKOS015841095EN300-7100335Acetyloxymethyl Bromide1-Bromomethanol 1-Acetatebromo-methyl acetate1-bromomethyl acetate

데이터베이스 식별자

CAS: 590-97-6
PubChem CID: 68536
DTXSID: DTXSID00883451
EC Number: 209-696-2
Nikkaji: J448K

물성

구조 계산 물성

XLogP: 1
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 6
형식 전하: 0
복잡도: 52.8

물리화학적 성질

녹는점: 139 · 139-140.5 °C
끓는 점: 130 · 130-133 °C/750 mmHg (lit.)
밀도: 1.56 g/mL · 1.56 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.447(lit.)
인화점: 135 °F · 135 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름과 혼합 가능.
물리적 상태: 결정성 분말 또는 분말
색상: 흰색~밝은 베이지
안정성: 흡습성, 수분 민감성, 휘발성
InChI: InChI=1S/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3
InChIKey: NHYXMAKLBXBVEO-UHFFFAOYSA-N
SMILES: C(OC(=O)C)Br
EPA: Methanol, bromo-, acetate (590-97-6)

화학적 성질

Clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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 3272 3/PG 3
HS 번호: 29153900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-45
포장분류: III
위험 등급: 3.2
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationMethanol, 1-bromo-, 1-acetate: ACTIVE

응용 분야

용도Bromomethyl acetate is involved in the preparation of optically active cyclohexene antisepsis agents. It acts as reagent in samarium diiodide-mediated conversion of ketones and aldehydes to 1,2-diacetates.

일반 설명The interaction of bromomethyl acetate with O(6)-alkylguanine-DNA alkyltransferase (DNA repair protein) was studied in vitro.