[3-(9H-carbazol-9-yl)phenyl]boronic acid

• ChemBase ID: 70847
• Molecular Formular: C18H14BNO2
• Molecular Mass: 287.12026
• Monoisotopic Mass: 287.11175909
• SMILES: c1(cc(ccc1)n1c2ccccc2c2ccccc12)B(O)O
• Canonical SMILES: OB(c1cccc(c1)n1c2ccccc2c2c1cccc2)O
• InChI: InChI=1S/C18H14BNO2/c21-19(22)13-6-5-7-14(12-13)20-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20/h1-12,21-22H
• InChIKey: IDQUIFLAFFZYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(9H-carbazol-9-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(carbazol-9-yl)phenylboronic acid
• Synonyms: (3-(9H-Carbazol-9-yl)phenyl)boronic acid; 3-(9H-Carbazol-9-yl)phenylboronic acid

Database IDs

• CAS Number: 864377-33-3
• MDL Number: MFCD18072506
• PubChem SID: 162036556
• PubChem CID: 56965778

CALCULATED PROPERTIES

• Acid pKa: 8.751633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.763758
• LogD (pH = 7.4): 4.7451925
• Log P: 4.764
• Molar Refractivity: 93.0113 cm^3
• Polarizability: 36.745747 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%