methyl 2-fluoro-3,5-dinitrobenzoate

• ChemBase ID: 263705
• Molecular Formular: C8H5FN2O6
• Molecular Mass: 244.1335032
• Monoisotopic Mass: 244.01316411
• SMILES: c1([N+](=O)[O-])c(c(cc([N+](=O)[O-])c1)C(=O)OC)F
• Canonical SMILES: COC(=O)c1cc(cc(c1F)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H5FN2O6/c1-17-8(12)5-2-4(10(13)14)3-6(7(5)9)11(15)16/h2-3H,1H3
• InChIKey: ONWYSHWKVSVXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-3,5-dinitrobenzoate
• IUPAC Traditional name: methyl 2-fluoro-3,5-dinitrobenzoate
• Synonyms: methyl 2-fluoro-3,5-dinitrobenzoate

Database IDs

• MDL Number: MFCD12412140
• PubChem SID: 164319615
• PubChem CID: 11064618

CALCULATED PROPERTIES

• Acid pKa: 16.215805
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9993931
• LogD (pH = 7.4): 1.9993931
• Log P: 1.9993931
• Molar Refractivity: 52.9491 cm^3
• Polarizability: 18.658876 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.0

Product Information

• Purity: 95%