3-Acetylphenylboronic acid

HCID 2734310

기본 정보

CAS: 204841-19-0
표준 SMILES: CC(=O)c1cccc(B(O)O)c1
InChIKey: SJGGDZCTGBKBCK-UHFFFAOYSA-N
분자식: C8H9BO3
평균 분자량: 163.97 g/mol
단동위원소 질량: 164.06447455

개요

3-acetylphenylboronic acid is a member of the class of boronic acids that is phenylboronic acid substituted by an acetyl group at position 3. It is a member of boronic acids and an aromatic ketone. It is functionally related to a phenylboronic acid.

이름 및 식별자

우선 이름: 3-Acetylphenylboronic acid
IUPAC: (3-acetylphenyl)boronic acid
영어명: 3-Acetylphenylboronic acid
분자식: C8H9BO3
분자량: 163.97

이름 및 동의어

3-Acetylphenylboronic acid204841-19-0(3-acetylphenyl)boronic Acid(3-ethanoylphenyl)boronic acidCHEBI:86552SJGGDZCTGBKBCK-UHFFFAOYSA-DTXSID10370201RefChem:92829DTXCID50321237629-232-6InChI=1/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H33-Acetylbenzeneboronic Acid

이름 더 보기

AKOS BRN-0025TIMTEC-BB SBB000147RARECHEM AH PB 0163-Boronoacetophenone3-Boronoacetophenone3-AcetylphenylboroniM-ACETYLPHENYLBORONIC ACID(3-acetylphenyl)boronicaciACETOPHENONE-3-BORONIC ACID

3-AcetylphenylboronicacidMFCD01074678Boronic acid, B-(3-acetylphenyl)-3-acetyl-phenylboronic acid3-acetylphenyl boronic acid3-acetylphenyl-boronic acid3-acetyl-phenyl boronic acid3-Acetylphenylboronic acid, 97%

데이터베이스 식별자

CAS: 204841-19-0
PubChem CID: 2734310
DTXSID: DTXSID10370201
ChEBI: CHEBI:86552
EC Number: 629-232-6
Nikkaji: J1.349.723K

물성

구조 계산 물성

극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 170

물리화학적 성질

녹는점: 204 · 204-208 °C(lit.)
끓는 점: 364 · 364.0±44.0 °C(Predicted)
밀도: 1.19 · 1.19±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO (약간 용해됨)
산도 계수 (pKa): 7.74 · 7.74±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 연노랑
BRN: 8255673 · 8255673
InChI: 1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3
InChIKey: SJGGDZCTGBKBCK-UHFFFAOYSA-N
SMILES: CC(=O)c1cccc(c1)B(O)O

화학적 성질

white to light yellow crystal 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 47 reports by companies from 7 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

wgk: 3
HS 번호: 29310095
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT
위험 참고 사항: Irritant/Keep Cold
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3-Acetylphenylboronic acid can be used as a substrate:In the synthesis of symmetric biaryls via oxidative dimerization using a palladium catalyst and water as a solvent.In the synthesis of aryl fluorides through electrophilic fluorination reaction using acetyl hypofluorite.In the coupling reactions of organoboranes with olefins using molecular oxygen and palladium catalyst.