[2-(2-cyanoeth-1-en-1-yl)phenyl]boronic acid

• ChemBase ID: 88068
• Molecular Formular: C9H8BNO2
• Molecular Mass: 172.97632
• Monoisotopic Mass: 173.0648089
• SMILES: B(c1c(cccc1)/C=C/C#N)(O)O
• Canonical SMILES: N#C/C=C/c1ccccc1B(O)O
• InChI: InChI=1S/C9H8BNO2/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-6,12-13H
• InChIKey: IBOPZLYQFBLSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-cyanoeth-1-en-1-yl)phenyl]boronic acid; {2-[(1E)-2-cyanoeth-1-en-1-yl]phenyl}boronic acid
• IUPAC Traditional name: 2-(2-cyanoeth-1-en-1-yl)phenylboronic acid; 2-[(1E)-2-cyanoeth-1-en-1-yl]phenylboronic acid
• Synonyms: 2-[(E)-Cyanoethenyl]benzeneboronic acid; (2E)-3-(2-Boronophenyl)acrylonitrile; 2-[(E)-2-Cyanovinyl]benzeneboronic acid; 3-(2-Boronophenyl)acrylonitrile; 2-(trans-2-Cyanovinyl)benzeneboronic acid; 2-(E-CYANOVINYL)PHENYLBORONIC ACID; 2-(反式-2-氰乙烯基)苯硼酸

Database IDs

• CAS Number: 850568-63-7
• MDL Number: MFCD06659825
• PubChem SID: 162075108
• PubChem CID: 5823848

CALCULATED PROPERTIES

• Acid pKa: 8.642035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3314886
• LogD (pH = 7.4): 2.3077397
• Log P: 2.3318
• Molar Refractivity: 46.5847 cm^3
• Polarizability: 18.728386 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274-280°C
• Boiling Point: 120°C/12mm

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 98%