CAS 89598-96-9 (3-Bromophenyl)boronic acid (HCID 2734318)

기본 정보

CAS: 89598-96-9
표준 SMILES: OB(O)c1cccc(Br)c1
InChIKey: AFSSVCNPDKKSRR-UHFFFAOYSA-N
분자식: C6H6BBrO2
평균 분자량: 200.83 g/mol
단동위원소 질량: 199.96442193

이름 및 식별자

우선 이름: (3-Bromophenyl)boronic acid
IUPAC: (3-bromophenyl)boronic acid
현지명: 3-브로모페닐보론산
영어명: 3-Bromophenylboronic acid
분자식: C6H6BBrO2
분자량: 200.83

이름 및 동의어

(3-bromophenyl)boronic AcidRefChem:400002677-281-73-Bromophenylboronic acid89598-96-93-Bromobenzeneboronic Acid3-BromophenylboronicacidMFCD002393863-Bromophenyl boronic acid3-Bromophenylboronic3-borophenylboronic acid3-bromo-benzeneboronic acid

이름 더 보기

3-브로모페닐보론산M-BBBAAKOS BRN-0083RARECHEM AH PB 00763-bromophenylboric acid3-Bromophenylboronic acid,97%3-Bromophenylboronic acid ,98%

3-bromo-phenyl boronic acid3-bromo-benzene-boronic acid(3-bromophenyl) boronic acidCHEMBL278140SY0199593-?Bromophenylboronic AcidB-(3-bromophenyl)boronic acidBoronic acid, (3-bromophenyl)-

데이터베이스 식별자

CAS: 89598-96-9
PubChem CID: 2734318
DTXSID: DTXSID90370209
ChEMBL: CHEMBL278140
EC Number: 677-281-7
Nikkaji: J920.028B

물성

구조 계산 물성

극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 110

물리화학적 성질

녹는점: 164 · 164-168 °C (lit.)
끓는 점: 330.5 · 330.5±44.0 °C(Predicted)
밀도: 1.67 · 1.67±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 7.55 · 7.55±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 하얀색
BRN: 3127104 · 3127104
InChI: InChI=1S/C6H6BBrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
InChIKey: AFSSVCNPDKKSRR-UHFFFAOYSA-N
SMILES: B(C1=CC=CC(Br)=C1)(O)O

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

안전 데이터

wgk: 3
HS 번호: 29319090
risk_code: 36/37/38-22
hazard_code: Xn,Xi
safety_code: 37/39-26
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant involved in a variety of organic reactions including:• ;Oxidative cross coupling1,2• ;Gold salt catalyzed homocoupling3• ;1,4-Addition reactions with α,β-unsaturated ketones4• ;Enantioselective addition reactions5• ;Suzuki-Miyaura coupling for synthesis of anthranilamide-protected arylboronic acids6• ;C-H Functionalization of quinones7