[3-amino-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 802028
• Molecular Formular: C7H7BF3NO2
• Molecular Mass: 204.9421896
• Monoisotopic Mass: 205.05219353
• SMILES: B(O)(O)c1cc(cc(c1)C(F)(F)F)N
• Canonical SMILES: Nc1cc(cc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C7H7BF3NO2/c9-7(10,11)4-1-5(8(13)14)3-6(12)2-4/h1-3,13-14H,12H2
• InChIKey: SUGWONCXKGBIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-amino-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-amino-5-(trifluoromethyl)phenylboronic acid
• Synonyms: [3-AMINO-5-(TRIFLUOROMETHYL)PHENYL]BORONIC ACID

Database IDs

• CAS Number: 796857-60-8

CALCULATED PROPERTIES

• Acid pKa: 8.694095
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7389576
• LogD (pH = 7.4): 1.7179903
• Log P: 1.7394
• Molar Refractivity: 41.2776 cm^3
• Polarizability: 15.963835 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%