4-fluoro-5-methoxy-2-nitrobenzoic acid

• ChemBase ID: 291376
• Molecular Formular: C8H6FNO5
• Molecular Mass: 215.1353432
• Monoisotopic Mass: 215.02300052
• SMILES: O=C(O)c1cc(OC)c(F)cc1[N+](=O)[O-]
• Canonical SMILES: COc1cc(C(=O)O)c(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO5/c1-15-7-2-4(8(11)12)6(10(13)14)3-5(7)9/h2-3H,1H3,(H,11,12)
• InChIKey: MGLFJUZFMICSSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-5-methoxy-2-nitrobenzoic acid
• IUPAC Traditional name: 4-fluoro-5-methoxy-2-nitrobenzoic acid
• Synonyms: 4-Fluoro-5-methoxy-2-nitrobenzoic acid

Database IDs

• CAS Number: 864293-50-5
• MDL Number: MFCD16159124
• PubChem SID: 180676907
• PubChem CID: 61991652

CALCULATED PROPERTIES

• Acid pKa: 1.5509077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8336308
• LogD (pH = 7.4): -1.9715492
• Log P: 1.5558436
• Molar Refractivity: 46.3143 cm^3
• Polarizability: 17.078299 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%