4-Acetamidophenylboronic acid

HCID 2734657CAS 101251-09-6

기본 정보

표준 SMILES: CC(=O)Nc1ccc(B(O)O)cc1
InChIKey: VYEWTHXZHHATTA-UHFFFAOYSA-N
분자식: C8H10BNO3
평균 분자량: 178.98 g/mol
단동위원소 질량: 179.07537358

이름 및 식별자

우선 이름: 4-Acetamidophenylboronic acid
IUPAC: (4-acetamidophenyl)boronic acid
영어명: 4-Acetamidophenylboronic acid
분자식: C8H10BNO3
분자량: 178.98

이름 및 동의어

4-Acetamidophenylboronic acid101251-09-6DTXSID50370427RefChem:289610DTXCID80321462671-684-14-acetylaminophenylboronic acid(4-acetamidophenyl)boronic AcidMFCD02179451p-(Acetylamino)phenylboronic acid4-acetamidophenyl boronic acidBoronic acid, B-[4-(acetylamino)phenyl]-

이름 더 보기

4-AcetamidophenyLTIMTEC-BB SBB0002024-AcetamidophenylboronicaciP-ACETAMIDOPHENYLBORONIC ACID4-ACETAMIDBENZENEBORONIC ACID4-ACETAMINOPHENYLBORONIC ACID4-Ethylaminophenylboronic acid,

4-Acetamidobenzeneboronic acid4-(acetamido)phenylboronic acid4-acetylamino-phenylboronic acid(4-acetamido-phenyl)-boronic acid4-Acetamidobenzeneboronic acid; 4-Acetamidophenylboronic acid; 4-Acetylaminophenylboronic acidBoronic acid, [4-(acetylamino)phenyl]-4-Acetylaminophenylboronicacid4-Acetamidophenyl-Boronic Acid

데이터베이스 식별자

CAS: 101251-09-6
PubChem CID: 2734657
DTXSID: DTXSID50370427
EC Number: 671-684-1
Nikkaji: J2.139.356H

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: 215 · 215-220 °C (lit.)
밀도: 1.23 · 1.23±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 8.63 · 8.63±0.10(Predicted)
물리적 상태: 가루
색상: 회색 황갈색
수용성: 85 g/L · 85 g/L (70 ºC)
InChI: 1S/C8H10BNO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey: VYEWTHXZHHATTA-UHFFFAOYSA-N
SMILES: CC(=O)Nc1ccc(cc1)B(O)O

화학적 성질

White to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (11.1%)

안전 데이터

wgk: 3
HS 번호: 29319090
hazard_code: Xi
safety_code: 24/25
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant involved in:Synthesis of TpI2 kinase inhibitorsBiological evaluation of modulators of survival motor neuron proteinCross-coupling with conjugated dienes or terminal alkenes or diazoestersSynthesis of tetrabutylammonium trifluoroboratesRhosium-catalyzed cyanation