3-(Chlorosulfonyl)-4-fluorobenzoic acid

HCID 3929891CAS 2267-40-5

기본 정보

표준 SMILES: O=C(O)c1ccc(F)c(S(=O)(=O)Cl)c1
InChIKey: LZGZJLJZSAGDKR-UHFFFAOYSA-N
분자식: C7H4ClFO4S
평균 분자량: 238.62 g/mol
단동위원소 질량: 237.95028551

이름 및 식별자

우선 이름: 3-(Chlorosulfonyl)-4-fluorobenzoic acid
IUPAC: 3-chlorosulfonyl-4-fluorobenzoic acid
영어명: 3-CHLOROSULFONYL-4-FLUORO-BENZOIC ACID
분자식: C7H4ClFO4S
분자량: 238.62

이름 및 동의어

2267-40-53-(chlorosulfonyl)-4-fluorobenzoic acidDTXSID70398027RefChem:275316DTXCID30348886676-279-33-chlorosulfonyl-4-fluoro-benzoic Acid3-chlorosulfonyl-4-fluorobenzoic acidMFCD03030336BENZOIC ACID, 3-(CHLOROSULFONYL)-4-FLUORO-SCHEMBL940353SCHEMBL29403183

이름 더 보기

Benzoic acid,3-(chlo3-(Chlorosulphonyl)-4-fluorobenzoic acidBenzoic acid,3-(chlorosulfonyl)-4-fluoro-5-Carboxy-2-fluorobenzenesulphonyl chloride2-fluoro-5-carboxybenzenesulphonyl chloride3-(chlorosulfonyl)-4-fluorobenzoic acid(SALTDATA: FREE)

LZGZJLJZSAGDKR-UHFFFAOYSA-NALBB-020719SBB078422STL2271244-fluoro-3-chlorosulfonylbenzoic acidAKOS0010377123-(chlorosulfonyl)-4-fluorobenzoicacid3-Chlorosulfonyl-4-fluoro benzoic acid

데이터베이스 식별자

CAS: 2267-40-5
PubChem CID: 3929891
DTXSID: DTXSID70398027
EC Number: 676-279-3
Nikkaji: J2.894.265F

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 79.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 323

물리화학적 성질

녹는점: 147 · 147-148℃
끓는 점: 388.6 · 388.6±27.0 °C(Predicted)
밀도: 1.67 · 1.670±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 가루
산도 계수 (pKa): 2.94 · 2.94±0.10(Predicted)
색상: 화이트/오프화이트
InChI: InChI=1S/C7H4ClFO4S/c8-14(12,13)6-3-4(7(10)11)1-2-5(6)9/h1-3H,(H,10,11)
InChIKey: LZGZJLJZSAGDKR-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C(S(Cl)(=O)=O)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.