4-Hydroxy-4'-chlorobenzophenone

HCID 123504CAS 42019-78-3

기본 정보

표준 SMILES: O=C(c1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: RUETVLNXAGWCDS-UHFFFAOYSA-N
분자식: C13H9ClO2
평균 분자량: 232.66 g/mol
단동위원소 질량: 232.02910721

이름 및 식별자

우선 이름: 4-Hydroxy-4'-chlorobenzophenone
IUPAC: (4-chlorophenyl)-(4-hydroxyphenyl)methanone
영어명: 4-Chloro-4'-hydroxybenzophenone
분자식: C13H9ClO2
분자량: 232.66

이름 및 동의어

4-Chloro-4'-hydroxybenzophenone42019-78-3(4-Chlorophenyl)(4-hydroxyphenyl)methanone4-Hydroxy-4'-chlorobenzophenone4-(4-chlorobenzoyl)phenol4-p-ChlorobenzoylphenolDTXSID4047961Methanone, (4-chlorophenyl)(4-hydroxyphenyl)-FF9YB926A3EINECS 255-627-4DTXCID0027937EC 255-627-4

이름 더 보기

4-CHLORO-4-HYDROXYBENZOPHENONENSC4056NSC 4056NSC-40564-Chloro-4'-4-Chloro-4'EP-A /USP RC A4-Chloro-4'-hydroxyb-hydroxybenzophenone

1-(4-CHLOROPHENYL)-1-(4-HYDROXYPHENYL)METHANONERefChem:523858BENZOPHENONE, 4-CHLORO-4'-HYDROXY-BENZOPHENONE, 4-CHLORO-4'-HYDROXY-(6CI)255-627-4(4-chlorophenyl)-(4-hydroxyphenyl)methanoneMFCD00002357CBMicro_020566

데이터베이스 식별자

CAS: 42019-78-3
PubChem CID: 123504
DTXSID: DTXSID4047961
ChEMBL: CHEMBL1438628
UNII: FF9YB926A3
EC Number: 255-627-4
Nikkaji: J127.138E

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 238

실험 및 물리화학적 성질

LogP4.0

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 177 · 177-181 °C
끓는 점: 257 °C · 257 °C (13 mmHg)
밀도: 1.2082 · 1.2082 (rough estimate)
굴절률: 1.5434 · 1.5434 (estimate)
인화점: 100 °C · 100 °C
저장 조건: Inert atmosphere,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 초음파처리)
산도 계수 (pKa): 7.68 · 7.68±0.15(Predicted)
물리적 상태: solid
색상: 페일베이지부터 라이트브라운까지
BRN: 2049956 · 2049956
주요 응용: 소분자 약용
InChI: InChI=1S/C13H9ClO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H
InChIKey: RUETVLNXAGWCDS-UHFFFAOYSA-N
SMILES: C(C1=CC=C(Cl)C=C1)(C1=CC=C(O)C=C1)=O
NIST: Methanone, (4-chlorophenyl)(4-hydroxyphenyl)-(42019-78-3)

화학적 성질

light grey to beige-brown powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 5.3% (3 of 57) of reports.

Warning

H315 (93%): 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 57 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 23-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17952

Hazard Classes and CategoriesSkin Irrit. 2 (93%)

안전 데이터

wgk: WGK 3
HS 번호: 29144000
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 24/25-37/39-26-36
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

제조 방법 · 1건

Preparation by Fries rearrangement of phenyl p-chloro-benzoate, in the presence of aluminium chloride, without solvent, at 160° for 5 min, between 120° and 160° (good yield) or at 130° for 1 h, then at 160° for 1 h (10%) or in refluxing chlorobenzene for 10 h (52%); in the presence of trifluoromethanesulfonic acid at 45–55° (94%).