{3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl}boronic acid

• ChemBase ID: 98482
• Molecular Formular: C13H9BF3NO5
• Molecular Mass: 327.0204696
• Monoisotopic Mass: 327.05258745
• SMILES: B(c1cc(ccc1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)(O)O
• Canonical SMILES: OB(c1cccc(c1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)O
• InChI: InChI=1S/C13H9BF3NO5/c15-13(16,17)8-4-5-12(11(6-8)18(21)22)23-10-3-1-2-9(7-10)14(19)20/h1-7,19-20H
• InChIKey: UYSSHRQLWIRFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072945-94-8
• PubChem SID: 162084903
• PubChem CID: 45933676

CALCULATED PROPERTIES

• Acid pKa: 8.638065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9048858
• LogD (pH = 7.4): 3.8809254
• Log P: 3.9052
• Molar Refractivity: 70.1427 cm^3
• Polarizability: 27.030897 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C

Safety Information

• Storage Warning: Irritant/Keep Cold