2-Bromo-1-(3,4-dimethoxyphenyl)ethan-1-one

HCID 270423CAS 1835-02-5

기본 정보

표준 SMILES: COc1ccc(C(=O)CBr)cc1OC
InChIKey: NUAIPKMBWNVQIM-UHFFFAOYSA-N
분자식: C10H11BrO3
평균 분자량: 259.1 g/mol
단동위원소 질량: 257.98915631

이름 및 식별자

우선 이름: 2-Bromo-1-(3,4-dimethoxyphenyl)ethan-1-one
IUPAC: 2-bromo-1-(3,4-dimethoxyphenyl)ethanone
영어명: 2-Bromo-1-(3,4-dimethoxyphenyl)ethanone
분자식: C10H11BrO3
분자량: 259.1

이름 및 동의어

2-bromo-1-(3,4-dimethoxyphenyl)ethan-1-oneRefChem:465901673-019-02-Bromo-1-(3,4-dimethoxyphenyl)ethanone1835-02-5Ethanone, 2-bromo-1-(3,4-dimethoxyphenyl)-2-Bromo-1-(3,4-dimethoxy-phenyl)-ethanoneMFCD034251861-(3,4-dimethoxyphenyl)-2-bromoethanone3,4-Dimethoxyphenacyl bromideSCHEMBL426444STK735566

이름 더 보기

NSC 112833AKOS 90592AKOS BBS-000038642-BroMoacetoveratrone3',4'-DiMethoxy-2-broMoacetophenone2-Bromo-3’,4’-dimethoxyacetophenone

SY0197821-(3,4-dimethoxyphenyl)-2-bromoethan-1-oneSR-010000456182-Bromo-3 inverted exclamation mark ,4 inverted exclamation mark -dimethoxyacetophenone2-bromo-3',4'-dimethoxyacetophenoneNSC1128332-Bromo-1-(3,4-dimethoxyphenyl)-Ethanone3,4-dimethoxy-phenacylbromide

데이터베이스 식별자

CAS: 1835-02-5
PubChem CID: 270423
DTXSID: DTXSID50296951
EC Number: 673-019-0
Nikkaji: J503.058G

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 35.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 196

물리화학적 성질

녹는점: 81 · 81-83°C
끓는 점: 326.5 · 326.5±27.0 °C(Predicted)
밀도: 1.422 · 1.422±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 디클로로메탄, 에테르, 메탄올 에 용해됨
물리적 상태: 고체
색상: 미색에서 밝은 회색까지
InChI: InChI=1S/C10H11BrO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,6H2,1-2H3
InChIKey: NUAIPKMBWNVQIM-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(OC)C(OC)=C1)CBr

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.