methyl 2-amino-6-fluoro-3-nitrobenzoate

• ChemBase ID: 66021
• Molecular Formular: C8H7FN2O4
• Molecular Mass: 214.1505832
• Monoisotopic Mass: 214.03898493
• SMILES: C(=O)(c1c(c(ccc1F)[N+](=O)[O-])N)OC
• Canonical SMILES: COC(=O)c1c(F)ccc(c1N)[N+](=O)[O-]
• InChI: InChI=1S/C8H7FN2O4/c1-15-8(12)6-4(9)2-3-5(7(6)10)11(13)14/h2-3H,10H2,1H3
• InChIKey: CZWULSUQQAOBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-fluoro-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-amino-6-fluoro-3-nitrobenzoate
• Synonyms: Methyl 2-amino-6-fluoro-3-nitrobenzoate

Database IDs

• CAS Number: 346691-23-4
• MDL Number: MFCD09839221
• PubChem SID: 162031760
• PubChem CID: 21896800

CALCULATED PROPERTIES

• Acid pKa: 11.785729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5304828
• LogD (pH = 7.4): 2.530466
• Log P: 2.530483
• Molar Refractivity: 49.3206 cm^3
• Polarizability: 17.708061 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%