3-Methylsulfonylaminophenylboronic acid

HCID 2773535CAS 148355-75-3

기본 정보

표준 SMILES: CS(=O)(=O)Nc1cccc(B(O)O)c1
InChIKey: XUIQQIRLFMCWLN-UHFFFAOYSA-N
분자식: C7H10BNO4S
평균 분자량: 215.04 g/mol
단동위원소 질량: 215.0423592

이름 및 식별자

우선 이름: 3-Methylsulfonylaminophenylboronic acid
IUPAC: [3-(methanesulfonamido)phenyl]boronic acid
영어명: 3-(METHYLSULFONYLAMINO)PHENYLBORONIC ACID
분자식: C7H10BNO4S
분자량: 215.03

이름 및 동의어

3-Methylsulfonylaminophenylboronic acidRefChem:504359813-766-3148355-75-33-(Methylsulfonylamino)phenylboronic acid3-(Methylsulfonamido)phenylboronic acid[3-(methanesulfonamido)phenyl]boronic acid3-Methanesulfonylaminophenylboronic acid(3-methanesulfonamidophenyl)boronic AcidMFCD02179478(3-(methylsulfonamido)phenyl)boronic acidBoronic acid, B-[3-[(methylsulfonyl)amino]phenyl]-

이름 더 보기

AKOS BRN-05833-(Mesylamino)phenylboronic acid3-(Methylsulfonylamino)phenylboronic aciN-3-METHANESULFONAMIDEPHENYLBORONIC ACID3-N-(METHANESULFONAMIDE)PHENYLBORONIC ACID3-(METHYLSULFONYL)AMINOBENZENEBORONIC ACID

3-(Methylsulphonylamino)benzeneboronic acid3-methanesulfonamidophenylboronic acidBoronic acid, [3-[(methylsulfonyl)amino]phenyl]-SCHEMBL173028DTXSID00378534XUIQQIRLFMCWLN-UHFFFAOYSA-NSTR09907(3-methanesulfonamidophenyl)boronic A

데이터베이스 식별자

CAS: 148355-75-3
PubChem CID: 2773535
DTXSID: DTXSID00378534
EC Number: 813-766-3
Nikkaji: J2.310.482B

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: 274

물리화학적 성질

녹는점: 90 · 90-96°C
끓는 점: 433.7 · 433.7±55.0 °C(Predicted)
밀도: 1.42 · 1.42±0.1 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
산도 계수 (pKa): 7.76 · 7.76±0.10(Predicted)
물리적 상태: 고체
색상: 베이지색
InChI: 1S/C7H10BNO4S/c1-14(12,13)9-7-4-2-3-6(5-7)8(10)11/h2-5,9-11H,1H3
InChIKey: XUIQQIRLFMCWLN-UHFFFAOYSA-N
SMILES: CS(=O)(=O)Nc1cccc(c1)B(O)O

화학적 성질

Grey powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

안전 데이터

wgk: WGK 3
HS 번호: 29163990
risk_code: 36/37/38-36-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-24/25
위험 참고 사항: Irritant/Keep Cold
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Benzeneboronic acid mediates the ortho specific alpha hydroxyalkylation of phenols by aldehydes. The chemical itself can be used as a template for Diels-Alder reaction by forming linkage with a hydroxy diene and a hydroxy dieneophile.