methyl 2,5-difluoro-3-nitrobenzoate

• ChemBase ID: 268776
• Molecular Formular: C8H5F2NO4
• Molecular Mass: 217.1264064
• Monoisotopic Mass: 217.01866409
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OC)cc(c1)F)F
• Canonical SMILES: COC(=O)c1cc(F)cc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H5F2NO4/c1-15-8(12)5-2-4(9)3-6(7(5)10)11(13)14/h2-3H,1H3
• InChIKey: LASMPKWBIDRHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12172993
• PubChem SID: 164324686
• PubChem CID: 43449027

CALCULATED PROPERTIES

• Acid pKa: 19.169317
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2021108
• LogD (pH = 7.4): 2.2021108
• Log P: 2.2021108
• Molar Refractivity: 45.8408 cm^3
• Polarizability: 16.41453 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%