2-Chloro-4-(methylsulfonyl)benzoic acid

HCID 735863CAS 53250-83-2

기본 정보

표준 SMILES: CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIKey: CTTWSFIIFMWHLQ-UHFFFAOYSA-N
분자식: C8H7ClO4S
평균 분자량: 234.66 g/mol
단동위원소 질량: 233.97535738

이름 및 식별자

우선 이름: 2-Chloro-4-(methylsulfonyl)benzoic acid
IUPAC: 2-chloro-4-methylsulfonylbenzoic acid
영어명: 2-Chloro-4-methylsulphonylbenzoic acid
분자식: C8H7ClO4S
분자량: 234.66

이름 및 동의어

2-Chloro-4-(methylsulfonyl)benzoic acidBenzoic acid, 2-chloro-4-(methylsulfonyl)-DTXSID10201364EC 406-520-8RefChem:86228DTXCID10123855406-520-8629-965-153250-83-22-Chloro-4-methylsulfonylbenzoic acid2-chloro-4-methylsulphonylbenzoic acid2-chloro-4-methanesulfonylbenzoic acid

이름 더 보기

2-Chloro-4-MetRARECHEM AL BE 1445TIMTEC-BB SBB0032542-Chloro-4-methylsulBupropion Impurity 462-chloro-4-sulfonyl acid2-Chloro-4-mesylbenzoic acid2-chloro-4-methylsulfonylbenzoate2-Chloro-4-methylsulfonylbenzoic a2-Chlor-4-(methylsulfonyl)benzoesure

MFCD002164962-chloro-4-(methylsulphonyl)benzoic acid2-Chloro-4-(methanesulfonyl)benzoic acidMaybridge1_0041332-chloro-4-methylsulfonyl-benzoic acid2-Chloro-4-MethanesulfonYl-Benzoic AcidVismodegib Impurity 31ICIA0051-CMBA

데이터베이스 식별자

CAS: 53250-83-2
PubChem CID: 735863
DTXSID: DTXSID10201364
UNII: PM45Q33ZR6
EC Number: 406-520-8、629-965-1
Nikkaji: J416.778C

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 79.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 319

실험 및 물리화학적 성질

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

물리화학적 성질

녹는점: 192 · 192-193 °C
끓는 점: 454.8 · 454.8±45.0 °C(Predicted)
밀도: 1.4452 · 1.4452 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 2.09 · 2.09±0.25(Predicted)
물리적 상태: 가루
색상: 흰색에서 연한 노란색 또는 연한 분홍색까지
InChI: InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKey: CTTWSFIIFMWHLQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl

화학적 성질

WHITE TO LIGHT YELLOW OR LIGHT PINK POWDER

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Danger

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

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

유해성 정보

Regulatory Information · 2건

Commission Regulation (EC) No 1490/2002

Status: Cease Manufacture Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8500

Hazard Classes and Categories · 4건

Eye Dam. 1 (100%)

Acute Tox. 4 (25%)

Eye damage - category 1

Eye Dam. 1

안전 데이터

wgk: WGK 3
HS 번호: 29309090
risk_code: 41-36/37/38
hazard_code: Xi
safety_code: 36/37/39-26-22-39
위험 참고 사항: Irritant
Hazard Classifications: Eye Dam. 1
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

용도 및 제조

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

상·하류 제품 정보

상류 원료

하류 제품

(2-클로로-4-메탄설포닐-페닐)-메탄올 Benzoyl chloride, 2-chloro-4-(methylsulfonyl)-

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

科瑞迪化学400-821-5857 021-64326257 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

연결된 노트

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