(3-Acetamidophenyl)boronic acid

HCID 157274CAS 78887-39-5

기본 정보

표준 SMILES: CC(=O)Nc1cccc(B(O)O)c1
InChIKey: IBTSWKLSEOGJGJ-UHFFFAOYSA-N
분자식: C8H10BNO3
평균 분자량: 178.98 g/mol
단동위원소 질량: 179.07537358

이름 및 식별자

우선 이름: (3-Acetamidophenyl)boronic acid
IUPAC: (3-acetamidophenyl)boronic acid
영어명: 3-Acetamidophenylboronic acid
분자식: C8H10BNO3
분자량: 178.98

이름 및 동의어

(3-acetamidophenyl)boronic acidRefChem:399786671-843-53-Acetamidophenylboronic acid78887-39-53-Acetylaminophenylboronic acid3-Acetamidobenzeneboronic acidMFCD00236013(3-acetylaminophenyl)boronic acid3-Acetamidophenylboronicacid3-(acetylamino)phenylboronic acidBoronic acid, (3-(acetylamino)phenyl)-

이름 더 보기

3-AcetamidophenyLRARECHEM AH PB 0113TIMTEC-BB SBB0002033 - N-acetyl-boric acid3-Acetamidophenylboronicaci3-Acetaminophenylbornic acidM-ACETAMIDOPHENYLBORONIC ACID3-Acetaminophenylboronic acid

Boronic acid, [3-(acetylamino)phenyl]-DTXSID10746783-(acetylamino) phenylboronic acidCS-D0989AKOS006223915Boronic acid, B-[3-(acetylamino)phenyl]-Z1203161678(3-(acetylamino)phenyl)boronic acid

데이터베이스 식별자

CAS: 78887-39-5
PubChem CID: 157274
DTXSID: DTXSID1074678
EC Number: 671-843-5
Nikkaji: J895.051B

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: 186

물리화학적 성질

녹는점: 135 °C · 135 °C (lit.)
밀도: 1.23 · 1.23±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 8.04 · 8.04±0.10(Predicted)
물리적 상태: 가루
색상: Light orange to Yellow to Green
BRN: 3278316 · 3278316
InChI: 1S/C8H10BNO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey: IBTSWKLSEOGJGJ-UHFFFAOYSA-N
SMILES: CC(=O)Nc1cccc(c1)B(O)O
EPA: 3 · Boronic acid, B-[3-(acetylamino)phenyl]- (78887-39-5)

화학적 성질

Off-white to pale brown powder

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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.