2,3-디클로로벤조익산

2,3-Dichlorobenzoic acid

HCID 5765CAS 35915-19-6
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
O=C(O)c1cccc(Cl)c1Cl
InChIKey
QAOJBHRZQQDFHA-UHFFFAOYSA-N
분자식
C7H4Cl2O2
평균 분자량
191.01 g/mol
단동위원소 질량
189.95883473

개요

2,3-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 3 are substituted by chloro groups. It has a role as an impurity and a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dichlorobenzoate.

이름 및 식별자

우선 이름
2,3-Dichlorobenzoic acid
IUPAC
2,3-dichlorobenzoic acid
현지명
2,3-디클로로벤조익산
영어명
2,3-Dichlorobenzoic acid
분자식
C7H4Cl2O2
분자량
191.01

이름 및 동의어

2,3-DICHLOROBENZOIC ACID50-45-3Benzoic acid, 2,3-dichloro-CGP39QV5WFDTXSID5024976BRN 1946217DICHLOROBENZOIC ACID2,3-dichloro-benzoic acidEINECS 200-039-5DTXCID704976AI3-33364CHEBI:166845
이름 더 보기
2,3-다이클로로벤조산2,3-디클로로벤조익산2,3-디클로로산2,3-Dichlorobenzoic2,3-Dichlorbenzoesure2,3-dichloro-benzoicaci2,3-DICHLOROBENZOIC ACID pure2,3-DichlorobeTIMTEC-BB SBB003641RARECHEM AL BO 03232,3-dichlorobenzoate3-Dichlorobenzoic acid2,3-Dichorobenzoic acid
EC 200-039-5DICHLOROBENZOIC ACID, 2,3-LAMOTRIGINE IMPURITY E [EP IMPURITY]LAMOTRIGINE IMPURITY E (EP IMPURITY)RefChem:442055200-039-5Benzoic acid, 2,4(or 2,5)-dichloro-EINECS 252-788-2

데이터베이스 식별자

CAS
35915-19-6、50-45-3
PubChem CID
5765
DTXSID
DTXSID5024976
ChEMBL
CHEMBL1353833
ChEBI
CHEBI:166845
UNII
CGP39QV5WF
EC Number
200-039-5
Nikkaji
J129.374E

물성

구조 계산 물성

XLogP
2.7
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
11

물리화학적 성질

녹는점
168 · 168-170 °C (lit.)
끓는 점
273.68 °C · 273.68°C (rough estimate)
밀도
1.441 · 1.4410 (rough estimate)
굴절률
1.459 · 1.4590 (estimate)
저장 조건
Sealed in dry,Room Temperature
용해도
클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (42.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 85 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Benzoic acid, 2,3-dichloro-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 17-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11938

Hazard Classes and CategoriesAcute Tox. 4 (42.4%)

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
DG6475000
HS 번호
29163990
risk_code
36/37/38
hazard_code
Xi

화학 및 산업

용도 및 제조

General Manufacturing Information · 2건

Benzoic acid, 2,3-dichloro-: ACTIVE

Benzoic acid, 2,4(or 2,5)-dichloro-: INACTIVE

응용 분야

용도2,3-Dichlorobenzoic acid is the key intermediate for antiepileptic drug Lamotrigine (L173250) and other pharmaceuticals for the treatment of central nervous system (CNS) disorders and disease.

일반 설명2,3-Dichlorobenzoic acid is an intermediate metabolite of polychlorinated biphenyls (PCBs).

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河南多贝化工有限公司0370-6999054 17550096163 · [email protected]

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