CAS 129423-29-6 trans-3-Phenylpropen-1-yl-boronic acid (HCID 11041016)

기본 정보

CAS: 129423-29-6
표준 SMILES: OB(O)/C=C/Cc1ccccc1
InChIKey: GMGWFDHLFMBIDS-XBXARRHUSA-N
분자식: C9H11BO2
평균 분자량: 162 g/mol
단동위원소 질량: 162.0852098

이름 및 식별자

우선 이름: trans-3-Phenylpropen-1-yl-boronic acid
IUPAC: [(E)-3-phenylprop-1-enyl]boronic acid
현지명: TRANS-3-페닐-1-프로펜-1-일보론산
영어명: TRANS-3-PHENYL-1-PROPEN-1-YLBORONIC ACID
분자식: C9H11BO2
분자량: 161.99

이름 및 동의어

129423-29-6trans-3-phenylpropen-1-yl-boronic acidtrans-3-Phenyl-1-propen-1-ylboronic acid(E)-(3-Phenylprop-1-en-1-yl)boronic acidMFCD06202527[(E)-3-phenylprop-1-enyl]boronic AcidCHEMBL539140Boronic acid, (3-phenyl-1-propenyl)-, (E)-(e)-3-phenylprop-1-enylboronic acid[(1Z)-3-phenylprop-1-en-1-yl]boronic acid[(1E)-3-phenylprop-1-en-1-yl]boronic acidSCHEMBL2207331

이름 더 보기

TRANS-3-페닐-1-프로펜-1-일보론산(3-Phenylprop-1-en-1-yl)boronic acid(E)-(3-Phenyl-1-propen-1-yl)boronic AcidBoronic acid, B-[(1E)-3-phenyl-1-propen-1-yl]-trans-3-Phenyl-1-propen-1-ylboronic acid >=95%

GMGWFDHLFMBIDS-XBXARRHUSA-NDTXSID001382372BDBM50294581AKOS015840563(E)-3-phenylpropen-1-yl-boronic acidtrans-3-phenylpropen-1-yl boronic acidNCGC00249467-01AS-62989

데이터베이스 식별자

CAS: 129423-29-6
PubChem CID: 11041016
DTXSID: DTXSID001382372
ChEMBL: CHEMBL539140
Nikkaji: J2.372.299B、J337.780F

물성

구조 계산 물성

극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 139

물리화학적 성질

끓는 점: 329.2 · 329.2±45.0 °C(Predicted)
밀도: 1.084 · 1.084±0.06 g/cm3(Predicted)
산도 계수 (pKa): 9.63 · 9.63±0.43(Predicted)
물리적 상태: solid
InChI: 1S/C9H11BO2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-6,8,11-12H,7H2/b8-4+
InChIKey: GMGWFDHLFMBIDS-XBXARRHUSA-N
SMILES: [H]\C(Cc1ccccc1)=C(\[H])B(O)O

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 2931900090
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant involved in: Carbonylative arylation of allenolsOxidative cross-coupling with (trifluoromethyl)trimethylsilaneSuzuki-Miyaura coupling reactionsthree-component reductive coupling with alkynesEnantioselective conjugation to vinyl 2-pyridylsulfones