{[3-(trifluoromethyl)phenyl]methyl}boronic acid

• ChemBase ID: 238349
• Molecular Formular: C8H8BF3O2
• Molecular Mass: 203.9541296
• Monoisotopic Mass: 204.05694456
• SMILES: C(c1cc(CB(O)O)ccc1)(F)(F)F
• Canonical SMILES: OB(Cc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C8H8BF3O2/c10-8(11,12)7-3-1-2-6(4-7)5-9(13)14/h1-4,13-14H,5H2
• InChIKey: PKPAVUHCLJYRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(trifluoromethyl)phenyl]methyl}boronic acid
• IUPAC Traditional name: [3-(trifluoromethyl)phenyl]methylboronic acid
• Synonyms: {[3-(trifluoromethyl)phenyl]methyl}boranediol

Database IDs

• MDL Number: MFCD11856001
• PubChem SID: 164294259
• PubChem CID: 63704602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4783
• LogD (pH = 7.4): 2.4783
• Log P: 2.4783
• Molar Refractivity: 41.5782 cm^3
• Polarizability: 16.588615 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%