4,4'-디클로로벤조페논

4,4'-디클로로벤조페논 · 4'-DBP · usafdo-4 · 4,4'-DBP · 4,4'-DCBP · USAF do-4 · AKOS 94189 · 4,4'-DichL

식별자 및 물리적 특성

CAS No.	90-98-2
분자식	C13H8Cl2O
평균 분자량	251.1 g/mol
단동위원소 질량	249.99522024 g/mol
SMILES	O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey	OKISUZLXOYGIFP-UHFFFAOYSA-N
PubChem CID	7034
ChEMBL	CHEMBL1870191
ChEBI	CHEBI:194706
EC No.	202-030-1
DTXSID	DTXSID3037626
현지명	4,4'-디클로로벤조페논

화학 및 물리적 성질

XLogP	4.9
극성 표면적	17.1
수소 결합 공여자 수	0
수소 결합 수용자 수	1
회전 가능 결합 수	2
무거운 원자 수	16
형식 전하	0
복잡도	214
물질 분류	Other Classes -> Benzophenones
SpringerMaterials Properties	13C nuclear magnetic resonance spectrum
농약	Pesticide degradation product
Physical Description	White or off-white crystalline powder[Alfa Aesar MSDS]
Collision Cross Section	148.55 Å² [M]+ [CCS Type: TWBuffer gas: N2Ionization: GC-APCI+]
녹는점	144-146 °C (lit.)
끓는 점	353 °C (lit.)
밀도	1,45 g/cm3
굴절률	1.5555 (estimate)
인화점	352-354°C
저장 조건	Sealed in dry,Room Temperature
용해도	뜨거운 아세톤에 용해됩니다.
물리적 상태	powder to crystal
색상	흰색에서 밝은 노란색
BRN	643345
안정성	안정적인. 강한 산화제와 호환되지 않습니다.
InChI	InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
InChIKey	OKISUZLXOYGIFP-UHFFFAOYSA-N
SMILES	C(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)=O
NIST	p-Dichlorobenzophenone(90-98-2)
EPA	Methanone, bis(4-chlorophenyl)- (90-98-2)

화학적 성질

faintly yellow crystalline powder

안전 및 규제

GHS 분류	WarningH302 (86.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 37 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Chemical: Methanone, bis(4-chlorophenyl)-Methanone, bis(4-chlorophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
유해성 요약	Intraperitoneal LD50 (mouse) = 200 mg/kg[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS]
Hazard Classes and Categories	Acute Tox. 4 (86.5%)
RAIS Toxicity Values	0.009SCREEN Current0.09PPRTV Current
USGS Health-Based Screening Levels for Evaluating Water-Quality	4,4'-DichlorobenzophenonePesticide degradation productSmith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
EPA Provisional Peer-Reviewed Toxicity Values	4,4\'-DichlorobenzophenonePDF DocumentInadequate information to assess carcinogenic potential2009
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06	5.70e+027.40e+037.80e+017.50e+014.70e-019.00e-03
Hazard Quotient Level 3 or Cancer Risk Level 1E-04	1.70e+03

용도

4,4'-Dichlorobenzophenone is used as pharmaceutical intermediates. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and dyestuffs. Bisaminonitrile was polymerized with 4,4'-dichlorobenzophenone using NaH as base.

일반 설명

4,4′-Dichlorobenzophenone (DBP) is a metabolite obtained when one strain of ectomycorrhizal fungi, Xerocomus chrysenteron, degrades 1,1,1-trichloro-2,2-bis(4-chlorophe-nyl) ethane (DDT).

제조 및 합성 방법

제조 방법

4,4'-Dichlorobenzophenone is prepared by the acylation of chlorobenzene with 4-chlorobenzoyl chloride. The conversion is typically conducted in the presence of an aluminium chloride catalyst in a petroleum ether solvent.ClC6H5C(O)Cl + C6H5Cl → (ClC6H4)2CO + HCl