[4-(cyanomethyl)phenyl]boronic acid

• ChemBase ID: 24753
• Molecular Formular: C8H8BNO2
• Molecular Mass: 160.96562
• Monoisotopic Mass: 161.0648089
• SMILES: B(c1ccc(cc1)CC#N)(O)O
• Canonical SMILES: OB(c1ccc(cc1)CC#N)O
• InChI: InChI=1S/C8H8BNO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,11-12H,5H2
• InChIKey: YKVMTTIYBSVPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(cyanomethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(cyanomethyl)phenylboronic acid
• Synonyms: 4-Boronophenylacetonitrile; 4-(Cyanomethyl)benzeneboronic acid 97%; 4-(Cyanomethyl)phenylboronic acid; 4-(Cyanomethyl)phenylboronic acid; 4-(Cyanomethyl)benzeneboronic acid; 4-(CYANOMETHYL)BENZENEBORONIC ACID; 4-氰甲基苯硼酸

Database IDs

• CAS Number: 91983-26-5
• MDL Number: MFCD01632200
• Beilstein Number: 3031323
• PubChem SID: 160988060
• PubChem CID: 2773342

CALCULATED PROPERTIES

• Acid pKa: 8.749532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1079569
• LogD (pH = 7.4): 1.089303
• Log P: 1.1082
• Molar Refractivity: 40.8904 cm^3
• Polarizability: 17.05323 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 196-200°C; ca. 196-200°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 98%