(2,4-Dichlorophenyl)boronic acid

HCID 2734659

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 68716-47-2
표준 SMILES: OB(O)c1ccc(Cl)cc1Cl
InChIKey: QNEGDGPAXKYZHZ-UHFFFAOYSA-N
분자식: C6H5BCl2O2
평균 분자량: 190.82 g/mol
단동위원소 질량: 189.97596516

이름 및 식별자

우선 이름: (2,4-Dichlorophenyl)boronic acid
IUPAC: (2,4-dichlorophenyl)boronic acid
영어명: 2,4-Dichlorophenylboronic acid
분자식: C6H5BCl2O2
분자량: 190.82

이름 및 동의어

(2,4-dichlorophenyl)boronic acidRefChem:394576674-975-12,4-Dichlorophenylboronic acid68716-47-22,4-Dichlorobenzeneboronic acid2,4-dichlorophenylbornic acidMFCD00013930(2,4-Dichlorophenyl)Boranediol2,4-Dichlorophenyl boronic acidCHEMBL207262,4-Dichlorobenzenboronic acid

이름 더 보기

AKOS BRN-0144RARECHEM AH PB 00872,4-DichlorophenylboDichlorophenylboronic aci2,4-Dichlorophenylboronicaci2,4-Dicholorophenylboronic acid2,4-Dichlorobenzeneboronicacid,98%

2,4-dichloro phenyl boronic acidDTXSID70370429(2,4-dichlorophenyl) boronic acidNCGC00249521-03HY-32895SY014919D2494Boronic acid, B-(2,4-dichlorophenyl)-

데이터베이스 식별자

CAS: 68716-47-2
PubChem CID: 2734659
DTXSID: DTXSID70370429
ChEMBL: CHEMBL20726
EC Number: 674-975-1
Nikkaji: J418.613C

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: 11
형식 전하: 0
복잡도: 134

물리화학적 성질

녹는점: 246 · 246-249 °C (lit.)
끓는 점: 331.3 · 331.3±52.0 °C(Predicted)
밀도: 1.47 · 1.47±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 8.1 · 8.10±0.58(Predicted)
물리적 상태: 가루
색상: 흰색에서 황백색까지
BRN: 4983878 · 4983878
InChI: 1S/C6H5BCl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
InChIKey: QNEGDGPAXKYZHZ-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(Cl)cc1Cl

화학적 성질

white to off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (22.2%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38-22
hazard_code: Xn,Xi
safety_code: 37/39-26-36
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2,4-Dichlorophenylboronic acid is used as reactant involved in: • Suzuki coupling reactions with alkynyl bromides or aniline / thiophenol • Selective hydroxylation to phenols4Reactant involved in synthesis of biologically active molecules including: • N-hydroxyindole-2-carboxylates for use as lactate dehydrogenase inhibitors • Non-ATP competitive MK2 inhibitors