3-Methanesulfonylbenzoic acid

HCID 220380

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 5345-27-7
표준 SMILES: CS(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: KUTBMATZUQWFSR-UHFFFAOYSA-N
분자식: C8H8O4S
평균 분자량: 200.21 g/mol
단동위원소 질량: 200.01432974

이름 및 식별자

우선 이름: 3-Methanesulfonylbenzoic acid
IUPAC: 3-methylsulfonylbenzoic acid
영어명: 3-(METHYLSULFONYL)BENZOIC ACID
분자식: C8H8O4S
분자량: 200.21

이름 및 동의어

3-methanesulfonylbenzoic acidRefChem:502985629-966-73-(methylsulfonyl)benzoic acid5345-27-73-(methylsulphonyl)benzoic acid3-methylsulfonylbenzoic acid3-Methylsulfonyl benzoic acid3-methylsulphonylbenzoic acidMFCD00216488Oprea1_3617263-Methanesulfonyl benzoic acid

이름 더 보기

3-MethylsulfonylRARECHEM AL BO 2292TIMTEC-BB SBB0058043-(METHYLSULFONYL)B3-Mesylbenzoic acidm-Methylsulfonylbenzoic acid3-(Methylsulphonyl)benzoicAci

3-methylsulphonyl benzoic acid3-(methanesulfonyl)benzoic acid3-(methylsulfonyl)-benzoic acidCS-W0025273-(Methylsulfonyl)benzoic acid, AldrichCPRBenzoic acid, 3-(methylsulfonyl)-3-Methanesulfonyl-benzoic acidNSC3019

데이터베이스 식별자

CAS: 5345-27-7
PubChem CID: 220380
DTXSID: DTXSID80277596
ChEMBL: CHEMBL98530
EC Number: 629-966-7
Nikkaji: J135.797B

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 79.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 288

물리화학적 성질

녹는점: 230 · 230-238 °C
끓는 점: 230 · 230-238°C
밀도: 1.4787 · 1.4787 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 1 · pK1:3.52 (25°C)
물리적 상태: 가루
색상: 흰색에서 아주 약간 노란색
InChI: InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: KUTBMATZUQWFSR-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(S(C)(=O)=O)=C1

화학적 성질

White to very slightly yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (17.4%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (17.4%)

안전 데이터

HS 번호: 29163990
risk_code: 41
hazard_code: Xi
safety_code: 24/25-39-26
위험 참고 사항: Irritant

화학 및 산업

응용 분야 · 1건

용도3-(methylsulfonyl)benzoic acid is important organic synthesis intermediate, there is larger using value in producer faces such as dyestuff, medicine and agricultural chemicals.Especially in agriculture Prescription face, is the important intermediate for synthesizing mesotrione.