[3-(2,2-dicyanoeth-1-en-1-yl)phenyl]boronic acid

• ChemBase ID: 92088
• Molecular Formular: C10H7BN2O2
• Molecular Mass: 197.98578
• Monoisotopic Mass: 198.06005787
• SMILES: B(c1cc(ccc1)C=C(C#N)C#N)(O)O
• Canonical SMILES: N#CC(=Cc1cccc(c1)B(O)O)C#N
• InChI: InChI=1S/C10H7BN2O2/c12-6-9(7-13)4-8-2-1-3-10(5-8)11(14)15/h1-5,14-15H
• InChIKey: GVHSHLWYRSUUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dicyanoeth-1-en-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(2,2-dicyanoeth-1-en-1-yl)phenylboronic acid
• Synonyms: 3-(2,2-Dicyanovinyl)benzeneboronic acid 98%; (3-(2,2-Dicyanovinyl)phenyl)boronic acid

Database IDs

• CAS Number: 957034-31-0
• MDL Number: MFCD06214067
• PubChem SID: 162078786
• PubChem CID: 44119771

CALCULATED PROPERTIES

• Acid pKa: 8.712215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.178035
• LogD (pH = 7.4): 2.157747
• Log P: 2.1783
• Molar Refractivity: 51.6383 cm^3
• Polarizability: 20.414392 Å^3
• Polar Surface Area: 88.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%