methyl 2,4-difluoro-5-nitrobenzoate

• ChemBase ID: 69098
• Molecular Formular: C8H5F2NO4
• Molecular Mass: 217.1264064
• Monoisotopic Mass: 217.01866409
• SMILES: C(=O)(c1c(cc(c(c1)[N+](=O)[O-])F)F)OC
• Canonical SMILES: COC(=O)c1cc([N+](=O)[O-])c(cc1F)F
• InChI: InChI=1S/C8H5F2NO4/c1-15-8(12)4-2-7(11(13)14)6(10)3-5(4)9/h2-3H,1H3
• InChIKey: KLMBOVOUTOBMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 125568-71-0
• MDL Number: MFCD07779369
• PubChem SID: 162034827
• PubChem CID: 11447263

CALCULATED PROPERTIES

• Acid pKa: 18.749329
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2021108
• LogD (pH = 7.4): 2.2021108
• Log P: 2.2021108
• Molar Refractivity: 44.8366 cm^3
• Polarizability: 16.412796 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%