[4-(2-cyanoethyl)phenyl]boronic acid

• ChemBase ID: 291535
• Molecular Formular: C9H10BNO2
• Molecular Mass: 174.9922
• Monoisotopic Mass: 175.08045897
• SMILES: N#CCCc1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)CCC#N)O
• InChI: InChI=1S/C9H10BNO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,12-13H,1-2H2
• InChIKey: HHRXZPURHTWUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-cyanoethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-cyanoethyl)phenylboronic acid
• Synonyms: (4-(2-Cyanoethyl)phenyl)boronic acid

Database IDs

• CAS Number: 905971-98-4
• MDL Number: MFCD13195661
• PubChem SID: 180677066
• PubChem CID: 53216338

CALCULATED PROPERTIES

• Acid pKa: 8.752405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5042585
• LogD (pH = 7.4): 1.485725
• Log P: 1.5045
• Molar Refractivity: 45.4914 cm^3
• Polarizability: 18.895683 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%