CAS 226396-31-2 4-((Methylamino)sulphonyl)benzene boronic acid (HCID 44118763)

기본 정보

CAS: 226396-31-2
표준 SMILES: CNS(=O)(=O)c1ccc(B(O)O)cc1
InChIKey: DOQOQZHSIBBHMY-UHFFFAOYSA-N
분자식: C7H10BNO4S
평균 분자량: 215.04 g/mol
단동위원소 질량: 215.0423592

이름 및 식별자

우선 이름: 4-((Methylamino)sulphonyl)benzene boronic acid
IUPAC: [4-(methylsulfamoyl)phenyl]boronic acid
영어명: (4-Methylaminosulphonyl)benzene boronic acid
분자식: C7H10BNO4S
분자량: 215.03

이름 및 동의어

4-[(Methylamino)sulphonyl]benzene boronic acid4-((Methylamino)sulphonyl)benzene boronic acidRefChem:509853690-459-9226396-31-2(4-(N-Methylsulfamoyl)phenyl)boronic acid[4-(methylsulfamoyl)phenyl]boronic acidMethyl 4-boronobenzenesulfonamide4-(N-methylsulfamoyl)phenylboronic acid(4-METHYLAMINOSULPHONYL)BENZENE BORONIC ACIDMFCD06659864AB26501

이름 더 보기

4-METHYLSULFAMOYLPHENYLBORONIC ACID4-METHYLAMINOSULFONYLPHENYLBORONIC ACID4-MethylsulfaMoylbenzeneboronic acid, 97%4-[(Methylamino)sulfonyl]benzene boronic acid4-[(Methylamino)sulphonyl]benzeneboronicacid97%4-(Methylaminosulphonyl)benzene boronic acid 97%Boronic acid,B-[4-[(methylamino)sulfonyl]phenyl]-

SY028315CS-0036582F0001-0798(4-[N-methylsulfamoyl]phenyl)boronic acidBoronic acid, [4-[(methylamino)sulfonyl]phenyl]-(4-(N-Methylsulfamoyl)phenyl)boronicacidSCHEMBL361979Methyl4-Boronobenzenesulfonamide

데이터베이스 식별자

CAS: 226396-31-2
PubChem CID: 44118763
DTXSID: DTXSID70656972
EC Number: 690-459-9

물성

구조 계산 물성

극성 표면적: 95 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 266

물리화학적 성질

녹는점: 136 · 136-140
끓는 점: 418.9 · 418.9±55.0 °C(Predicted)
밀도: 1.42 · 1.42±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 7.92 · 7.92±0.16(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: 1S/C7H10BNO4S/c1-9-14(12,13)7-4-2-6(3-5-7)8(10)11/h2-5,9-11H,1H3
InChIKey: DOQOQZHSIBBHMY-UHFFFAOYSA-N
SMILES: CNS(=O)(=O)c1ccc(cc1)B(O)O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.