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

• ChemBase ID: 812333
• Molecular Formular: C7H5BF3NO4
• Molecular Mass: 234.9251096
• Monoisotopic Mass: 235.02637271
• SMILES: B(O)(O)c1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: OB(c1cc(cc(c1)C(F)(F)F)[N+](=O)[O-])O
• InChI: InChI=1S/C7H5BF3NO4/c9-7(10,11)4-1-5(8(13)14)3-6(2-4)12(15)16/h1-3,13-14H
• InChIKey: DBXIUYUQLUHFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-nitro-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-nitro-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 3-NITRO-5-(TRIFLUOROMETHYL)BENZENEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.295685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4755092
• LogD (pH = 7.4): 2.4244797
• Log P: 2.4762
• Molar Refractivity: 42.8977 cm^3
• Polarizability: 16.943628 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%