[3-(2-cyanoethyl)phenyl]boronic acid

• ChemBase ID: 291534
• Molecular Formular: C9H10BNO2
• Molecular Mass: 174.9922
• Monoisotopic Mass: 175.08045897
• SMILES: N#CCCc1cc(B(O)O)ccc1
• Canonical SMILES: N#CCCc1cccc(c1)B(O)O
• InChI: InChI=1S/C9H10BNO2/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5,7,12-13H,2,4H2
• InChIKey: XSPLWOUIDZWRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-cyanoethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(2-cyanoethyl)phenylboronic acid
• Synonyms: (3-(2-Cyanoethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1218790-58-9
• MDL Number: MFCD15143461
• PubChem SID: 180677065
• PubChem CID: 53216361

CALCULATED PROPERTIES

• Acid pKa: 8.741412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5042523
• LogD (pH = 7.4): 1.4852542
• Log P: 1.5045
• Molar Refractivity: 45.4914 cm^3
• Polarizability: 18.895718 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%