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

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Basic information

CAS: 129423-29-6
Standard SMILES: OB(O)/C=C/Cc1ccccc1
InChIKey: GMGWFDHLFMBIDS-XBXARRHUSA-N
Molecular formula: C9H11BO2
Average molar mass: 162 g/mol
Monoisotopic mass: 162.0852098

Names & identifiers

Preferred name: trans-3-Phenylpropen-1-yl-boronic acid
IUPAC: [(E)-3-phenylprop-1-enyl]boronic acid
English name: TRANS-3-PHENYL-1-PROPEN-1-YLBORONIC ACID
Molecular formula: C9H11BO2
Molecular weight: 161.99

Names & synonyms

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

Show more names

(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

Database identifiers

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

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 139

Physicochemical properties

Boiling point: 329.2 · 329.2±45.0 °C(Predicted)
Density: 1.084 · 1.084±0.06 g/cm3(Predicted)
pka: 9.63 · 9.63±0.43(Predicted)
form: 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
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H319
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
HS Code: 2931900090 · 2931900090

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2931900090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H317-H319
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

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