(10-phenylanthracen-9-yl)boronic acid

• ChemBase ID: 88729
• Molecular Formular: C20H15BO2
• Molecular Mass: 298.1429
• Monoisotopic Mass: 298.11651012
• SMILES: B(c1c2ccccc2c(c2ccccc12)c1ccccc1)(O)O
• Canonical SMILES: OB(c1c2ccccc2c(c2c1cccc2)c1ccccc1)O
• InChI: InChI=1S/C20H15BO2/c22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-13,22-23H
• InChIKey: RVPCPPWNSMAZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10-phenylanthracen-9-yl)boronic acid
• IUPAC Traditional name: 10-phenylanthracen-9-ylboronic acid
• Synonyms: 9-Borono-10-phenylanthracene; 10-Phenylanthracene-9-boronic acid; (10-Phenylanthracen-9-yl)boronic acid

Database IDs

• CAS Number: 334658-75-2
• MDL Number: MFCD11111989
• PubChem SID: 162075648
• PubChem CID: 22247164

CALCULATED PROPERTIES

• Acid pKa: 8.484661
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3281527
• LogD (pH = 7.4): 5.294434
• Log P: 5.3286
• Molar Refractivity: 88.6401 cm^3
• Polarizability: 39.896896 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%