(9,9-dimethyl-9H-fluoren-2-yl)boronic acid

• ChemBase ID: 66665
• Molecular Formular: C15H15BO2
• Molecular Mass: 238.0894
• Monoisotopic Mass: 238.11651012
• SMILES: C1(c2cc(ccc2c2ccccc12)B(O)O)(C)C
• Canonical SMILES: OB(c1ccc2c(c1)C(C)(C)c1c2cccc1)O
• InChI: InChI=1S/C15H15BO2/c1-15(2)13-6-4-3-5-11(13)12-8-7-10(16(17)18)9-14(12)15/h3-9,17-18H,1-2H3
• InChIKey: DMDPAJOXRYGXCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9,9-dimethyl-9H-fluoren-2-yl)boronic acid
• IUPAC Traditional name: 9,9-dimethylfluoren-2-ylboronic acid
• Synonyms: (9,9-Dimethyl-9H-fluoren-2-yl)boronic acid; 9,9-Dimethyl-9H-fluoren-2-yl-boronic acid

Database IDs

• CAS Number: 333432-28-3
• MDL Number: MFCD08704227
• PubChem SID: 162032402
• PubChem CID: 22348454

CALCULATED PROPERTIES

• Acid pKa: 8.750541
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1217575
• LogD (pH = 7.4): 4.1031456
• Log P: 4.122
• Molar Refractivity: 78.937 cm^3
• Polarizability: 29.282461 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%