4-클로로벤젠-1,2-디올

4-Chlorocatechol

HCID 16496

기본 정보

CAS: 2138-22-9
표준 SMILES: Oc1ccc(Cl)cc1O
InChIKey: WWOBYPKUYODHDG-UHFFFAOYSA-N
분자식: C6H5ClO2
평균 분자량: 144.55 g/mol
단동위원소 질량: 143.99780708

개요

4-chlorocatechol is a chlorocatechol that is catechol substituted by a chloro group at position 4. It has a role as a bacterial xenobiotic metabolite. It is a chlorocatechol and a member of monochlorobenzenes.

이름 및 식별자

우선 이름: 4-Chlorocatechol
IUPAC: 4-chlorobenzene-1,2-diol
현지명: 4-클로로벤젠-1,2-디올
영어명: 4-Chlorobenzene-1,2-diol
분자식: C6H5ClO2
분자량: 144.56

이름 및 동의어

4-Chlorocatechol4-chlorobenzene-1,2-diol2138-22-94-Chloropyrocatechol4-Chloro-1,2-benzenediol1,2-Benzenediol, 4-chloro-Pyrocatechol, 4-chloro-I01EXU3P3JDTXSID7022176CHEBI:27772RefChem:521976DTXCID902176

이름 더 보기

4-클로로벤젠-1,2-디올AIDS-017780Chlorocatechol4-CHLOROCATHECOL4-chloro-pyrocatecho4-MONOCHLOROCATECHOL4-Chlorocatechol 97%4-Chlorocatechol >Glycerol Impurity 76

218-381-94-Chloro catechol4-CHLORO-1,2-DIHYDROXYBENZENE4-Chloro-benzene-1,2-diol4-Chloro-PyrocatecholMFCD00059614UNII-I01EXU3P3JAKOS015889818

데이터베이스 식별자

CAS: 2138-22-9
PubChem CID: 16496
DTXSID: DTXSID7022176
ChEBI: CHEBI:27772
UNII: I01EXU3P3J
EC Number: 218-381-9
Nikkaji: J1.798A

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 97.1

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Melting Point90.5 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 90 · 90-94 °C (lit.)
끓는 점: 140 °C · 140°C 10,5mm
밀도: 1.2558 · 1.2558 (rough estimate)
굴절률: 1.462 · 1.4620 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: powder to crystal
산도 계수 (pKa): 8.84 · 8.84±0.10(Predicted)
색상: White to Light yellow to Light orange
InChI: 1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
InChIKey: WWOBYPKUYODHDG-UHFFFAOYSA-N
SMILES: Oc1ccc(Cl)cc1O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
rtecs: UX1490000
ridadr: UN 1759 8/PG 2
HS 번호: 29081990
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: II
위험 등급: 8
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

일반 설명4-chlorocatechol was a major degradation product of 4-chloro-2-aminophenol (4C2AP). The degradation of 4-chlorocatechol was catalyzed by cphA-I enzyme.