4-Chlorophenylboronic acid
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기본 정보
- CAS
1679-18-1- 표준 SMILES
OB(O)c1ccc(Cl)cc1- InChIKey
CAYQIZIAYYNFCS-UHFFFAOYSA-N- 분자식
- C6H6BClO2
- 평균 분자량
- 156.38 g/mol
- 단동위원소 질량
- 156.01493751
이름 및 식별자
- 우선 이름
- 4-Chlorophenylboronic acid
- IUPAC
- (4-chlorophenyl)boronic acid
- 영어명
- 4-Chlorophenylboronic acid
- 분자식
- C6H6BClO2
- 분자량
- 156.37
이름 및 동의어
4-Chlorophenylboronic acid1679-18-1(4-chlorophenyl)boronic acidp-Chlorophenylboronic acidBoronic acid, (4-chlorophenyl)-p-Chlorobenzeneboronic acidBenzeneboronic acid, p-chloro-Boronic acid, p-chlorophenyl(p-Chlorophenyl)metaboric acidNSC 25408EINECS 216-845-5AB2T8N4T4C
이름 더 보기
4-CHLOROBENZENEBORONIC ACIDAC 34441WLN: QBQR DGAKOS BRN-0011RARECHEM AH PB 0178orobenzeneboronic Acid4-Chlorophenylboric acidp-chlorophenylboronic aci
BRN 2936346AI3-32764(P-CHLOROPHENYL)BORONIC ACIDNSC-254084-16-00-01667 (Beilstein Handbook Reference)B-(4-CHLOROPHENYL)BORONIC ACIDDTXSID50168427BORONIC ACID, B-(4-CHLOROPHENYL)-
데이터베이스 식별자
- CAS
1679-18-1- PubChem CID
- 74299
- DTXSID
DTXSID50168427- ChEMBL
CHEMBL1209679- UNII
- AB2T8N4T4C
- EC Number
- 216-845-5
- Nikkaji
- J54.863D
물성
구조 계산 물성보충 중
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 102
물리화학적 성질
- 녹는점
- 284 · 284-289 °C(lit.)
- 끓는 점
- 295.4 · 295.4±42.0 °C(Predicted)
- 밀도
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 에 용해됨DMSO
- 산도 계수 (pKa)
- 8.39 · 8.39±0.10(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 미색부터 베이지까지
- 수용성
- 2.5 g/100mL · 2.5g/100mL
- BRN
- 2936346 · 2936346
- InChI
- InChI=1S/C6H6BClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
- InChIKey
- CAYQIZIAYYNFCS-UHFFFAOYSA-N
- SMILES
- B(C1=CC=C(Cl)C=C1)(O)O
화학적 성질
off-white to beige crystalline powder
4-Chlorophenylboronic acid is white or off-white crystalline powder. It has certain solubility in water and is soluble in strong polar organic solvents such as dimethyl sulfoxide, but insoluble in ether solvents. It has similar chemical properties to phenylboronic acid.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 9.7% (6 of 62) of reports.
Warning
H302 (77.4%): 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 62 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24375
Hazard Classes and CategoriesAcute Tox. 4 (77.4%)
안전 데이터
- wgk
- 3
- tsca
- No
- rtecs
- CY8950000
- HS 번호
- 2931900090
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 36-37/39-26
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도4-Chlorophenylboronic acid can be used as a reactant in:Palladium-catalyzed direct arylation.Cyclopalladation. Tandem-type Pd(II)-catalyzed oxidative Heck reaction and intramolecular C-H amidation. Copper-mediated ligandless aerobic fluoroalkylation. Pd-catalyzed arylative cyclization. Ruthenium catalyzed direct arylation. Ligand-free copper-catalyzed coupling reactions. Regioselective arylation and alkynylation by Suzuki-Miyaura and Sonogashira cross-coupling reactions. It can also be used to prepare: Substituted diarylmethylidenefluorenes via Suzuki coupling reaction.Baclofen lactam by Suzuki coupling of a pyrrolinyl tosylate, followed by hydrogenation reaction.Palladium(II) thiocarboxamide complexes as Suzuki coupling catalysts. Biaryls by Suzuki reactions of aryl chlorides, bromides, and iodides with arylboronic acids.
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