[3-cyano-4-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 53021
• Molecular Formular: C10H12BNO3
• Molecular Mass: 205.01818
• Monoisotopic Mass: 205.09102365
• SMILES: c1(c(ccc(c1)B(O)O)OC(C)C)C#N
• Canonical SMILES: N#Cc1cc(ccc1OC(C)C)B(O)O
• InChI: InChI=1S/C10H12BNO3/c1-7(2)15-10-4-3-9(11(13)14)5-8(10)6-12/h3-5,7,13-14H,1-2H3
• InChIKey: ZMFIWVJZUSQMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-cyano-4-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-cyano-4-isopropoxyphenylboronic acid
• Synonyms: 3-Cyano-4-isopropoxyphenylboronic acid; (3-Cyano-4-isopropoxyphenyl)boronic acid

Database IDs

• CAS Number: 1009303-59-6
• MDL Number: MFCD17011847
• PubChem SID: 162057784
• PubChem CID: 49757979

CALCULATED PROPERTIES

• Acid pKa: 8.760153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9574628
• LogD (pH = 7.4): 1.93925
• Log P: 1.9577
• Molar Refractivity: 51.9557 cm^3
• Polarizability: 21.569845 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%