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

• ChemBase ID: 88728
• Molecular Formular: C18H14BNO2
• Molecular Mass: 287.12026
• Monoisotopic Mass: 287.11175909
• SMILES: n1(c2c(cccc2)c2c1ccc(c2)B(O)O)c1ccccc1
• Canonical SMILES: OB(c1ccc2c(c1)c1ccccc1n2c1ccccc1)O
• InChI: InChI=1S/C18H14BNO2/c21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-12,21-22H
• InChIKey: JWJQEUDGBZMPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9-phenyl-9H-carbazol-3-yl)boronic acid
• IUPAC Traditional name: 9-phenylcarbazol-3-ylboronic acid
• Synonyms: 3-Borono-9-phenyl-9H-carbazole; 9-Phenyl-9H-carbazole-3-boronic acid; (9-Phenyl-9H-carbazol-3-yl)boronic acid; 9-Phenyl-9H-carbazol-3-ylboronic acid

Database IDs

• CAS Number: 854952-58-2
• MDL Number: MFCD12196936
• PubChem SID: 162075647
• PubChem CID: 51358450

CALCULATED PROPERTIES

• Acid pKa: 8.723484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.763742
• LogD (pH = 7.4): 4.743961
• Log P: 4.764
• Molar Refractivity: 93.0113 cm^3
• Polarizability: 36.748863 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 97%; 98%