기본 정보
- 표준 SMILES
OC(c1ccccc1)c1ccc(Cl)cc1- InChIKey
AJYOOHCNOXWTKJ-UHFFFAOYSA-N- 분자식
- C13H11ClO
- 평균 분자량
- 218.68 g/mol
- 단동위원소 질량
- 218.04984265
개요
P-Chlorobenzhydrol is a diarylmethane.
이름 및 식별자
- 우선 이름
- 4-Chlorobenzhydrol
- IUPAC
- (4-chlorophenyl)-phenylmethanol
- 현지명
- 4-클로로벤지드릴 알코올
- 영어명
- 4-Chlorobenzhydrol
- 분자식
- C13H11ClO
- 분자량
- 218.68
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
119-56-2- PubChem CID
- 8401
- DTXSID
DTXSID50870472- ChEMBL
CHEMBL2251568- ChEBI
CHEBI:35091- UNII
- V5V8VYQ65X
- EC Number
- 204-333-4
- Nikkaji
- J23.092H
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 181
물리화학적 성질
- 녹는점
- 58 · 58-60 °C (lit.)
- 끓는 점
- 150 · 150-151°C 2,6mm
- 밀도
- 1.1178 · 1.1178 (rough estimate)
- 굴절률
- 1.526 · 1.5260 (estimate)
- 인화점
- 150 · 150-151°C/2.6mm
- 저장 조건
- 2 · 2-8°C
- 용해도
- 불용성
- 물리적 상태
- solid
- 산도 계수 (pKa)
- 13.34 · 13.34±0.20(Predicted)
- 색상
- 흰색에서 황백색까지
- 수용성
- 불용성
- BRN
- 2050235 · 2050235
- InChI
- 1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H
- InChIKey
- AJYOOHCNOXWTKJ-UHFFFAOYSA-N
- SMILES
- OC(c1ccccc1)c2ccc(Cl)cc2
- NIST
- 4 · Benzenemethanol, 4-chloro-«alpha»-phenyl-(119-56-2)
- EPA
- 4 · Benzenemethanol, 4-chloro-.alpha.-phenyl- (119-56-2)
화학적 성질
white crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 14-07-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/6984
Benzenemethanol, 4-chloro-.alpha.-phenyl-: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29062990
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 24/25-36-26
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
용도4-Chlorobenzhydrol was used as internal standard to measure the N-demethyl antipyrine metabolite in urine by gas chromatography-mass spectrometry. It was also used in the identification of the antihistamine cetirizine as a relevant cross-reactant for the carbamazepine-specific enzyme-linked immunosorbent assay .
제조 방법
Preparation of 4-Chlorobenzhydrol(4-CB):about 5.0g(0.023 mol) of 4-chloro benzophenone was dissolved in 15 mL of isopropyl alcohol (IPA) and heated to 50°C followed by the addition of 0.265g(0.007 mol) of sodium borohydride as a lot with the temperature maintained at 65°C for 2 h. The reaction mixture was distilled to expel isopropyl alcohol up to 90 %. The resulting solution was cooled and treated with dil HCl (5 mL of conc. HCl in 20 mL of water). Finally the reaction mass was extracted with 15 mL of toluene. The toluene extract was washed withwater to pH-7. The compound obtained in this step was taken to next step without isolation but aliquot sample was concentrated, isolated and checked for melting point (m.p. = 58-60°C).
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