3-nitro-4-(trifluoromethoxy)benzoic acid

• ChemBase ID: 291890
• Molecular Formular: C8H4F3NO5
• Molecular Mass: 251.1162696
• Monoisotopic Mass: 251.00415689
• SMILES: OC(=O)c1cc(c(OC(F)(F)F)cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H4F3NO5/c9-8(10,11)17-6-2-1-4(7(13)14)3-5(6)12(15)16/h1-3H,(H,13,14)
• InChIKey: GDBCQTKUSLDFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 3-nitro-4-(trifluoromethoxy)benzoic acid
• Synonyms: 3-Nitro-4-(trifluoromethoxy)benzoic acid

Database IDs

• CAS Number: 784-77-0
• MDL Number: MFCD13185757
• PubChem SID: 180677421
• PubChem CID: 18626217

CALCULATED PROPERTIES

• Acid pKa: 3.6869078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1904699
• LogD (pH = 7.4): -0.30877614
• Log P: 3.0019245
• Molar Refractivity: 42.705 cm^3
• Polarizability: 17.035809 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%