페닐붕산
Phenylboronic Acid
기본 정보
- CAS
98-80-6- 표준 SMILES
OB(O)c1ccccc1- InChIKey
HXITXNWTGFUOAU-UHFFFAOYSA-N- 분자식
- C6H7BO2
- 평균 분자량
- 121.93 g/mol
- 단동위원소 질량
- 122.0539096
개요
Phenylboronic acid is a member of boronic acids. It is functionally related to a boronic acid.
이름 및 식별자
- 우선 이름
- Phenylboronic Acid
- IUPAC
- phenylboronic acid
- 현지명
- 페닐붕산
- 영어명
- Phenylboronic acid
- 분자식
- C6H7BO2
- 분자량
- 121.93
이름 및 동의어
Phenylboronic acid98-80-6Benzeneboronic acidBoronic acid, phenyl-DihydroxyphenylboranePhenyldihydroxyboraneBorophenylic acidPHENYL BORONIC ACIDDihydroxy(phenyl)boraneAcide phenylboriqueKyselina fenylboritaPhenylboron dihydroxide
이름 더 보기
페닐붕산PhB(OH)2PHENYLBORIC ACIDphenyboronicCAS:98-80-6phenyl-boronicaciPhenylboranic acidPhenylboronic Acid (contains varying amounts of Anhydride)
phenylboronateL12H7B02G5NSC-66487DTXSID9059179CHEBI:44923RefChem:562986DTXCID6049062202-701-9
데이터베이스 식별자
- CAS
98-80-6- PubChem CID
- 66827
- DTXSID
DTXSID9059179- ChEMBL
CHEMBL21485- ChEBI
CHEBI:44923- UNII
- L12H7B02G5
- EC Number
- 202-701-9
- Nikkaji
- J119.652I
물성
구조 계산 물성
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 79.1
실험 및 물리화학적 성질
Chemical ClassesMetals -> Metalloid Compounds (Boron)
DrugsPharmaceuticals -> Listed in ZINC15
Boiling Point219 °C @760 [mm Hg]
Vapor Pressure0.00000856 [mmHg]
Physical DescriptionSolid; [Merck Index] White to off-white hygroscopic solid; [Acros Organics MSDS]
물리화학적 성질
- 녹는점
- 216 · 216-219 °C(lit.)
- 끓는 점
- 265.9 · 265.9±23.0 °C(Predicted)
- 밀도
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 8.83 · 8.83(at 25℃)
- 색상
- 흰색에서 황백색까지
- 수용성
- 10 g/L · 10g/L(20℃)
- Merck
- 14 · 14,1068
- BRN
- 970972 · 970972
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (96.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 208 reports by companies from 17 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Boronic acid, phenyl-
Benzeneboronic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySpontaneously converts to benzene boronic anhydride (C6-H5-B-O) in dry air; [Merck Index] An irritant; Harmful by ingestion; [Acros Organics MSDS] See Boron.
Hazard Classes and CategoriesAcute Tox. 4 (96.6%)
안전 및 보호
Protective Action Criteria (PAC)
2.2 [mg/m3]
24 [mg/m3]
150 [mg/m3]
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CY8575000
- 독성
- LD50 orl-rat: 740 mg/kg 14KTAK -,693,64
- HS 번호
- 29310095
- risk_code
- 22-36/37/38-20/21/22
- hazard_code
- Xn,Xi,N
- safety_code
- 22-24/25-36/37/39-26-36
화학 및 산업
용도 및 제조
General Manufacturing InformationBoronic acid, B-phenyl-: ACTIVE
응용 분야
용도이 제품은 백색 분말이며 의약 중간체로 사용됩니다.페닐 붕산 및 유도체 계열 제품은 신약 합성의 중요한 중간체로서 주로 사용됩니다.
용도Phenylboronic Acid is a compound used in organic synthesis of various pharmaceutical goods. Phenylboronic acid (PBA) and its derivatives can bind sugars and other diol compounds to form cyclic boronate esters. These esters bear negative charges. Due to this reaction, sugars can be detected by means of electrochemical and optical techniques. PBA modified electrodes have been constructed as reagentless electrochemical sensors. There, PBA is absorbed on the electrode surface either as a self- assembled monolayer film ore a polymer thin film. Basically, for optical detection techniques for the detection of sugars, PBA is modified with a chromophore that should change its properties on reaction with a sugar. Reaction of Phenylboronic acid with a sugar
일반 설명Phenylboronic acid (PBA) is an organoboronic acid. It behaves as a molecular receptor that can attach to compounds containing cis-diol group. Microwave-assisted Suzuki coupling of aryl chlorides with phenylboronic acid in the presence of Pd/C (catalyst) and water (solvent) has been described. Palladium-catalyzed cross-coupling reaction of phenylboronicacid with haloarenes to afford biaryls has been reported.
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