[2-methyl-4-(trifluoromethoxy)phenyl]boronic acid

• ChemBase ID: 99684
• Molecular Formular: C8H8BF3O3
• Molecular Mass: 219.9535296
• Monoisotopic Mass: 220.05185918
• SMILES: OB(c1c(cc(cc1)OC(F)(F)F)C)O
• Canonical SMILES: OB(c1ccc(cc1C)OC(F)(F)F)O
• InChI: InChI=1S/C8H8BF3O3/c1-5-4-6(15-8(10,11)12)2-3-7(5)9(13)14/h2-4,13-14H,1H3
• InChIKey: VZNGQLGNHIYWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-4-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-methyl-4-(trifluoromethoxy)phenylboronic acid
• Synonyms: 2-Methyl-4-(trifluoromethoxy)benzeneboronic acid 98%

Database IDs

• CAS Number: 850033-39-5
• MDL Number: MFCD09475816
• PubChem SID: 162085941
• PubChem CID: 44717686

CALCULATED PROPERTIES

• Acid pKa: 8.875885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7893183
• LogD (pH = 7.4): 3.7752962
• Log P: 3.7895
• Molar Refractivity: 38.715 cm^3
• Polarizability: 17.298279 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190°C

Safety Information

• Storage Warning: Irritant/Keep Cold