4-Chloro-3-fluorobenzoic acid

HCID 2736536

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 403-17-8
표준 SMILES: O=C(O)c1ccc(Cl)c(F)c1
InChIKey: QPIBHIXKUQKNFP-UHFFFAOYSA-N
분자식: C7H4ClFO2
평균 분자량: 174.55 g/mol
단동위원소 질량: 173.98838527

이름 및 식별자

우선 이름: 4-Chloro-3-fluorobenzoic acid
IUPAC: 4-chloro-3-fluorobenzoic acid
영어명: 4-Chloro-3-fluorobenzoic acid
분자식: C7H4ClFO2
분자량: 174.56

이름 및 동의어

4-Chloro-3-fluorobenzoic acid403-17-8Benzoic acid, 4-chloro-3-fluoro-DTXSID00371424RefChem:521289DTXCID20322458630-058-83-fluoro-4-chlorobenzoic acid4-chloro-3-fluorobenzoicacidMFCD001432904-chloro-3-fluoro-benzoic AcidSCHEMBL479072

이름 더 보기

BUTTPARK 19\01-69RARECHEM AL BO 17704-Chloro-3-Fluorobenzoic4-Chloro-3-fluorobenzoicacid97%4-Chloro-3-fluorobenzoic Acid >4-Chloro-3-fluorobenzoic acid 97%

4-chloro-3-fluoro benzoic acidAKOS005258534CS-W008099PS-8619C2891Z6362927524-Chloro-3-fluoro-benzoic Acid;3-Fluoro-4-chlorobenzoic AcidBenzoic acid, 4-c

데이터베이스 식별자

CAS: 403-17-8
PubChem CID: 2736536
DTXSID: DTXSID00371424
EC Number: 630-058-8
Nikkaji: J3.782.335J

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 163

물리화학적 성질

녹는점: 190 · 190-192°C
끓는 점: 290.9 · 290.9±20.0 °C(Predicted)
밀도: 1.477 · 1.477±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO및메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 3.63 · 3.63±0.10(Predicted)
색상: 황백색에서 연한 노란색
InChI: InChI=1S/C7H4ClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey: QPIBHIXKUQKNFP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C(F)=C1
EPA: 4 · Benzoic acid, 4-chloro-3-fluoro- (403-17-8)

화학적 성질

off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

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

Hazard Classes and CategoriesAcute Tox. 4 (22.2%)

안전 데이터

tsca: TSCA listed
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-37-26
위험 등급: IRRITANT

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 4-chloro-3-fluoro-: ACTIVE

응용 분야

용도4-Chloro-3-fluorobenzoic Acid is a very useful precursor. It is a reagent used to synthesize 6-Hydroxy Albaconazole (H761395) which is a metabolite of Albaconazole (A511450), an antifungal agent as neuroprotectant.