5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzoic acid

• ChemBase ID: 262556
• Molecular Formular: C10H8F3NO6
• Molecular Mass: 295.1688296
• Monoisotopic Mass: 295.03037164
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)OC)OCC(F)(F)F)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OCC(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C10H8F3NO6/c1-19-7-2-5(9(15)16)6(14(17)18)3-8(7)20-4-10(11,12)13/h2-3H,4H2,1H3,(H,15,16)
• InChIKey: PLSRDXYNRAFFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzoic acid
• IUPAC Traditional name: 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzoic acid
• Synonyms: 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzoic acid

Database IDs

• MDL Number: MFCD12913194
• PubChem SID: 164318466
• PubChem CID: 43311661

CALCULATED PROPERTIES

• Acid pKa: 2.353972
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7854511
• LogD (pH = 7.4): -1.3058823
• Log P: 2.2105665
• Molar Refractivity: 59.0154 cm^3
• Polarizability: 21.342438 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%