4-(Methylcarbamoyl)benzeneboronic acid

HCID 2773526

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 121177-82-0
표준 SMILES: CNC(=O)c1ccc(B(O)O)cc1
InChIKey: UWKSYZHFTGONHY-UHFFFAOYSA-N
분자식: C8H10BNO3
평균 분자량: 178.98 g/mol
단동위원소 질량: 179.07537358

이름 및 식별자

우선 이름: 4-(Methylcarbamoyl)benzeneboronic acid
IUPAC: [4-(methylcarbamoyl)phenyl]boronic acid
영어명: 4-(N-Methylaminocarbonyl)phenylboronic acid
분자식: C8H10BNO3
분자량: 178.98

이름 및 동의어

4-(METHYLCARBAMOYL)BENZENEBORONIC ACIDRefChem:516347691-949-54-(N-Methylaminocarbonyl)phenylboronic acid121177-82-0[4-(methylcarbamoyl)phenyl]boronic Acid4-(methylcarbamoyl)phenylboronic acid(4-(methylcarbamoyl)phenyl)boronic acidMFCD03788427DTXSID103785254-(methyl carbamoyl)phenylboronic acidAKOS006228815

이름 더 보기

4-Borono-N-methylbenzamide, 4-[(Methyla4-(N-Methylaminocarbonyl)phenylboronicaci4-(N-METHYLAMINOCARBONYL)BENZENEBORONIC ACIDB-[4-[(Methylamino)carbonyl]phenyl]boronic acidBoronic acid,B-[4-[(MethylaMino)carbonyl]phenyl]-4-(N-Methylaminocarbonyl)phenylboronic acid - [M4328]4-Borono-N-methylbenzamide, 4-[(Methylamino)carbonyl]benzeneboronic acid

AB16009PS-9450SY006669M3056{4-[(methylamino)carbonyl]phenyl}boronic acidBoronic acid, [4-[(methylamino)carbonyl]phenyl]-4-(N-Methylam4-(N-Methylaminocarbonyl)phenylboronicacid

데이터베이스 식별자

CAS: 121177-82-0
PubChem CID: 2773526
DTXSID: DTXSID10378525
EC Number: 691-949-5
Nikkaji: J3.205.721G

물성

구조 계산 물성

극성 표면적: 69.6 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 178

물리화학적 성질

녹는점: 200 · 200-220°C
밀도: 1.23 · 1.23±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 8.32 · 8.32±0.17(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C8H10BNO3/c1-10-8(11)6-2-4-7(5-3-6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey: UWKSYZHFTGONHY-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C(NC)=O)C=C1)(O)O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2931900090
risk_code: 36/37/38-43
hazard_code: Xi
safety_code: 26-36/37/39-36/37
위험 참고 사항: Irritant

화학 및 산업

응용 분야

용도[4-(Methylcarbamoyl)phenyl]boronic Acid is a useful reagent for developing inhibitors for epoxide hydrolase virulence factor from Pseudomonas aeruginosa and HIV-1 maturation.