CAS 149104-88-1 4-(Methanesulfonyl)phenylboronic acid (HCID 2734364)

기본 정보

CAS: 149104-88-1
표준 SMILES: CS(=O)(=O)c1ccc(B(O)O)cc1
InChIKey: VDUKDQTYMWUSAC-UHFFFAOYSA-N
분자식: C7H9BO4S
평균 분자량: 200.02 g/mol
단동위원소 질량: 200.03146017

이름 및 식별자

우선 이름: 4-(Methanesulfonyl)phenylboronic acid
IUPAC: (4-methylsulfonylphenyl)boronic acid
영어명: 4-(Methylsulfonyl)phenylboronic acid
분자식: C7H9BO4S
분자량: 200.02

이름 및 동의어

4-(Methanesulfonyl)phenylboronic acidRefChem:516235677-559-8149104-88-14-(Methylsulfonyl)phenylboronic acid(4-(methylsulfonyl)phenyl)boronic acid4-Methylsulfonylphenylboronic acid(4-methylsulfonylphenyl)boronic Acid4-(Methanesulfonyl)benzeneboronic Acid(4-methanesulfonylphenyl)boronic acidMFCD016308204-phenyl sulfone acid

이름 더 보기

AKOS BRN-01474-(MethanesuLRARECHEM AH PB 00734-Boronophenylmethylsulfone4-(Methylsulfonyl)Phenylboroni4-Boronophenyl methyl sulphone4-methylfulfonylphenylboronic acid4-Methansulfonylphenylboronic acid(4-methanesulfonylphenyl)boranediol4-METHYLSULPHONYLPHENYLBORONIC ACID

4-methylsulfonyl phenylboronic acidBORONIC ACID, B-[4-(METHYLSULFONYL)PHENYL]-CHEMBL40843484-methylsulfonyl-phenyl boronic acid[4-(methylsulfonyl)phenyl]boronic acid[4-(methylsulfonyl)phenyl]-boronic acidAC-24825SY018061

데이터베이스 식별자

CAS: 149104-88-1
PubChem CID: 2734364
DTXSID: DTXSID40370254
ChEMBL: CHEMBL4084348
EC Number: 677-559-8
Nikkaji: J2.058.405J

물성

구조 계산 물성

극성 표면적: 83 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 248

물리화학적 성질

녹는점: 275 · 275-277 °C
끓는 점: 445.5 · 445.5±51.0 °C(Predicted)
밀도: 1.39 · 1.39±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 7.22 · 7.22±0.10(Predicted)
물리적 상태: 가루
색상: 회백색
InChI: 1S/C7H9BO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChIKey: VDUKDQTYMWUSAC-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c1ccc(cc1)B(O)O

화학적 성질

Off-white powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 16.7% (2 of 12) of reports.

Warning

H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 12 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (83.3%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-24/25-22
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-(Methylsulfonyl)phenylboronic Acid is a heteroaryl boronic acid that was tested for their in vitro hormone-sensitive lipase inhibitory properties.

일반 설명Contains varying amounts of anhydride