4'-Bromo-3-chloropropiophenone

HCID 95790

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 31736-73-9
표준 SMILES: O=C(CCCl)c1ccc(Br)cc1
InChIKey: SYWQQEVHZPPLNQ-UHFFFAOYSA-N
분자식: C9H8BrClO
평균 분자량: 247.51 g/mol
단동위원소 질량: 245.94470466

이름 및 식별자

우선 이름: 4'-Bromo-3-chloropropiophenone
IUPAC: 1-(4-bromophenyl)-3-chloropropan-1-one
영어명: 4'-BROMO-3-CHLOROPROPIOPHENONE
분자식: C9H8BrClO
분자량: 247.52

이름 및 동의어

4'-Bromo-3-chloropropiophenoneEINECS 250-784-5NSC 36071RefChem:506002250-784-531736-73-91-(4-bromophenyl)-3-chloropropan-1-oneMFCD00018979SCHEMBL1980328DTXSID709536754-(3-Chloropropanoyl)bromobenzeneAC-16321

이름 더 보기

Bupropion Impurity 45P-BROMO-3-CHLOROPROPIOPHENONE3-chloro-4-bromopropiophenone4'-Bromo-β-chloropropiophenone4-BROMO-BETA-CHLOROPROPIOPHENONE4,4-diphenyloxazolidine-2,5-dione

1-(4-Bromo-phenyl)-3-chloro-propan-1-one4-Bromo-3-Chloropropiophenone1-Propanone, 1-(4-bromophenyl)-3-chloro-4-bromophenyl 2-chloroethyl ketoneNSC360711-(4-bromophenyl)-3-chloro-1-propanone3-chloro-4'-bromopro2-Cyclopenten-1-one, 2,4,4,5-tetramethyl-

데이터베이스 식별자

CAS: 31736-73-9
PubChem CID: 95790
DTXSID: DTXSID70953675
EC Number: 250-784-5
Nikkaji: J278.180H

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 153

물리화학적 성질

녹는점: 54 · 54-59 °C(lit.)
끓는 점: 333.8 · 333.8±27.0 °C(Predicted)
밀도: 1.5182 · 1.5182 (rough estimate)
증기압: 0.016 Pa · 0.016Pa at 25℃
굴절률: 1.5963 · 1.5963 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 가루
색상: 하얀색
수용성: 36 mg/L · 36mg/L at 20℃
BRN: 1944367 · 1944367
InChI: 1S/C9H8BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6H2
InChIKey: SYWQQEVHZPPLNQ-UHFFFAOYSA-N
SMILES: ClCCC(=O)c1ccc(Br)cc1
LogP: 3.2 at · 3.2 at 22℃

화학적 성질

light yellow to light brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 16-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32094

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
ridadr: UN1759
HS 번호: 2914790090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

일반 설명4′-Bromo-3-chloropropiophenone, a halogenated propiophenone derivative, is also known as 1-(4-bromophenyl)-3-chloro-1-propanone. Its molecular geometry has been studied based on density functional theory (DFT) calculations, FTIR and FT Raman spectra.