2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid

HCID 4571930

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 264927-50-6
표준 SMILES: O=C(O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl
InChIKey: QOPIIRYHSQOQRN-UHFFFAOYSA-N
분자식: C7H3Cl2FO4S
평균 분자량: 273.06 g/mol
단동위원소 질량: 271.91131316

이름 및 식별자

우선 이름: 2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid
IUPAC: 2-chloro-5-chlorosulfonyl-4-fluorobenzoic acid
영어명: 2-Chloro-5-chlorosulfonyl-4-fluorobenzo&
분자식: C7H3Cl2FO4S
분자량: 273.07

이름 및 동의어

264927-50-62-Chloro-5-chlorosulfonyl-4-fluorobenzoic acidDTXSID40404386RefChem:258908DTXCID60355240685-901-22-chloro-5-(chlorosulfonyl)-4-fluorobenzoic acidMFCD01321365Benzoic acid, 2-chloro-5-(chlorosulfonyl)-4-fluoro-2-chloro-5-chlorosulfonyl-4-fluoro-benzoic AcidSCHEMBL397474QOPIIRYHSQOQRN-UHFFFAOYSA-N

이름 더 보기

2-Chloro-5-chlorosulfonyl-4-fluorobenzo&2-Chloro-4-fluoro-5-(chlorosulfonyl)benzoic acid2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid 98%

STR05354SBB003036AKOS000122270SY102142DB-014748CS-0054198EN300-01843P19118

데이터베이스 식별자

CAS: 264927-50-6
PubChem CID: 4571930
DTXSID: DTXSID40404386
EC Number: 685-901-2

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 79.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 352

물리화학적 성질

녹는점: 145 · 145-148 °C(lit.)
끓는 점: 383.5 · 383.5±42.0 °C(Predicted)
밀도: 1.764 · 1.764±0.06 g/cm3(Predicted)
산도 계수 (pKa): 1.59 · 1.59±0.25(Predicted)
InChI: 1S/C7H3Cl2FO4S/c8-4-2-5(10)6(15(9,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey: QOPIIRYHSQOQRN-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(c(F)cc1Cl)S(Cl)(=O)=O

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 41 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

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

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 2916399090
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45-25
위험 등급: IRRITANT
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

일반 설명2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid is an aryl fluorinated building block used in organic synthesis. It participates in the synthesis of N-alkylated 4-substituted methylsulfonylanthranilic acid derivatives.