methyl 4-amino-2,3-difluoro-5-nitrobenzoate

• ChemBase ID: 293585
• Molecular Formular: C8H6F2N2O4
• Molecular Mass: 232.1410464
• Monoisotopic Mass: 232.02956312
• SMILES: O=C(OC)c1cc([N+](=O)[O-])c(N)c(F)c1F
• Canonical SMILES: COC(=O)c1cc([N+](=O)[O-])c(c(c1F)F)N
• InChI: InChI=1S/C8H6F2N2O4/c1-16-8(13)3-2-4(12(14)15)7(11)6(10)5(3)9/h2H,11H2,1H3
• InChIKey: HOJFIOHGPQOQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2,3-difluoro-5-nitrobenzoate
• IUPAC Traditional name: methyl 4-amino-2,3-difluoro-5-nitrobenzoate
• Synonyms: Methyl 4-amino-2,3-difluoro-5-nitrobenzoate

Database IDs

• CAS Number: 284030-58-6
• PubChem SID: 180679116
• PubChem CID: 2759749

CALCULATED PROPERTIES

• Acid pKa: 10.85375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.023183
• LogD (pH = 7.4): 2.0230412
• Log P: 2.0231848
• Molar Refractivity: 49.537 cm^3
• Polarizability: 17.594357 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%