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

• ChemBase ID: 100158
• Molecular Formular: C13H9BF3NO5
• Molecular Mass: 327.0204696
• Monoisotopic Mass: 327.05258745
• SMILES: O(c1ccc(cc1)B(O)O)c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: OB(c1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)O
• InChI: InChI=1S/C13H9BF3NO5/c15-13(16,17)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)14(19)20/h1-7,19-20H
• InChIKey: LRLZDRJPJDCDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[2-nitro-4-(trifluoromethyl)phenoxy]phenylboronic acid
• Synonyms: 4-(4-Boronophenoxy)-3-nitrobenzotrifluoride; 4-Boronophenyl 2-nitro-4-(trifluoromethyl)phenyl ether; 4-[2-Nitro-4-(trifluoromethyl)phenoxy]benzeneboronic acid

Database IDs

• MDL Number: MFCD09800896
• PubChem SID: 162086425
• PubChem CID: 45933775

CALCULATED PROPERTIES

• Acid pKa: 8.825603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.904996
• LogD (pH = 7.4): 3.8892846
• Log P: 3.9052
• Molar Refractivity: 70.1427 cm^3
• Polarizability: 27.030588 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant