{3-[(1E)-2-cyanoeth-1-en-1-yl]phenyl}boronic acid

• ChemBase ID: 88067
• Molecular Formular: C9H8BNO2
• Molecular Mass: 172.97632
• Monoisotopic Mass: 173.0648089
• SMILES: B(c1cc(ccc1)/C=C/C#N)(O)O
• Canonical SMILES: N#C/C=C/c1cccc(c1)B(O)O
• InChI: InChI=1S/C9H8BNO2/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1-5,7,12-13H
• InChIKey: YDSLGHLJEJPWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1E)-2-cyanoeth-1-en-1-yl]phenyl}boronic acid; [3-(2-cyanoeth-1-en-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-[(1E)-2-cyanoeth-1-en-1-yl]phenylboronic acid; 3-(2-cyanoeth-1-en-1-yl)phenylboronic acid
• Synonyms: 3-(3-BORONOPHENYL)ACRYLONITRILE; 3-(3-Boronophenyl)acrylonitrile; 3-(trans-2-Cyanovinyl)benzeneboronic acid; 3-[(E)-Cyanoethenyl]benzeneboronic acid; (2E)-3-(3-Boronophenyl)acrylonitrile; 3-[(E)-2-Cyanovinyl]benzeneboronic acid 95%; 3-(反-2-氰基乙烯基)苯硼酸

Database IDs

• CAS Number: 850568-53-5
• MDL Number: MFCD04973741
• PubChem SID: 162075107
• PubChem CID: 6294465

CALCULATED PROPERTIES

• Acid pKa: 8.721751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3315408
• LogD (pH = 7.4): 2.3116832
• Log P: 2.3318
• Molar Refractivity: 46.5847 cm^3
• Polarizability: 18.727026 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-320°C

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%