{2-[4-(trifluoromethyl)phenyl]cyclopropyl}boronic acid

• ChemBase ID: 800583
• Molecular Formular: C10H10BF3O2
• Molecular Mass: 229.9914096
• Monoisotopic Mass: 230.07259462
• SMILES: B(O)(O)C1C(C1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OB(C1CC1c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C10H10BF3O2/c12-10(13,14)7-3-1-6(2-4-7)8-5-9(8)11(15)16/h1-4,8-9,15-16H,5H2
• InChIKey: APLWIQXPSABWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(trifluoromethyl)phenyl]cyclopropyl}boronic acid
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]cyclopropylboronic acid
• Synonyms: TRANS-2-[4-(TRIFLUOROMETHYL)PHENYL]CYCLOPROPANEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.80209
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9991846
• LogD (pH = 7.4): 2.9826193
• Log P: 2.9994
• Molar Refractivity: 48.4294 cm^3
• Polarizability: 19.43025 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%