CAS 35578-47-3 4,4'-Dibromobenzil (HCID 96430)

기본 정보

CAS: 35578-47-3
표준 SMILES: O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: NYCBYBDDECLFPE-UHFFFAOYSA-N
분자식: C14H8Br2O2
평균 분자량: 368.02 g/mol
단동위원소 질량: 365.8891037

이름 및 식별자

우선 이름: 4,4'-Dibromobenzil
IUPAC: 1,2-bis(4-bromophenyl)ethane-1,2-dione
영어명: 4,4'-Dibromobenzil
분자식: C14H8Br2O2
분자량: 368.02

이름 및 동의어

4,4'-Dibromobenzil35578-47-3p,p'-DibromobenzilEthanedione, bis(4-bromophenyl)-Bis(4-bromophenyl)ethanedioneBenzyl, 4,4'-dibromo-DTXSID2044925O4TXV8A6561,2-Bis(4-bromophenyl)-1,2-ethanedione1,2-Ethanedione, 1,2-bis(4-bromophenyl)-EINECS 252-628-1NSC 74075

이름 더 보기

SKL308-DIBROMOBENZIL4,4'-dibromodibenzoyl4,4'-Dibromobenzil>4,4'-Dibromobenzil,97%

NSC-74075AI3-25040BENZIL, 4,4'-DIBROMODTXCID0024925RefChem:506621252-628-11,2-bis(4-bromophenyl)ethane-1,2-dione4,4-dibromobenzil

데이터베이스 식별자

CAS: 35578-47-3
PubChem CID: 96430
DTXSID: DTXSID2044925
ChEMBL: CHEMBL193228
UNII: O4TXV8A656
EC Number: 252-628-1
Nikkaji: J208.458I

물성

구조 계산 물성

XLogP: 4.8
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 18
형식 전하: 0
복잡도: 282

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical structure

물리화학적 성질

녹는점: 224 · 224-226 °C(lit.)
끓는 점: 457.2 · 457.2±30.0 °C(Predicted)
밀도: 1.6983 · 1.6983 (rough estimate)
굴절률: 1.4947 · 1.4947 (estimate)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 결정성 분말
색상: 노란색
수용성: 물에 거의 용해되지 않습니다.
Henry's Law Constant: 8 · 8.0×103 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
InChIKey: NYCBYBDDECLFPE-UHFFFAOYSA-N
SMILES: C(C1=CC=C(Br)C=C1)(=O)C(C1=CC=C(Br)C=C1)=O
EPA: Ethanedione, bis(4-bromophenyl)- (35578-47-3)

화학적 성질

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29147000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,2-Ethanedione, 1,2-bis(4-bromophenyl)-: INACTIVE

응용 분야 · 1건

용도4,4-Dibromobenzil was used in preparation of 5,5-bis-(4-bromo-phenyl)-3-methyl-imidazolidine-2,4-dione, 5,5-bis-(4-bromo-phenyl)-3-butyl-imidazolidine-2,4-dione,5,5-bis-(4-bromo-phenyl)-3-pentyl-imidazolidine-2,4-dione and 5,5-bis-(4-chloro-phenyl)-3-ethyl imidazolidine-2,4-dione.It was also used in synthesis of novel quinoxaline-based sensitizers for dye-sensitized solar cells.