methyl 4,5-difluoro-2-nitrobenzoate

• ChemBase ID: 180103
• Molecular Formular: C8H5F2NO4
• Molecular Mass: 217.1264064
• Monoisotopic Mass: 217.01866409
• SMILES: C(=O)(c1c(cc(c(c1)F)F)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)c1cc(F)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C8H5F2NO4/c1-15-8(12)4-2-5(9)6(10)3-7(4)11(13)14/h2-3H,1H3
• InChIKey: JHWZADUIXGMAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015433-96-1
• PubChem SID: 164236013
• PubChem CID: 21928432

CALCULATED PROPERTIES

• Acid pKa: 19.280712
• 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: 16.412718 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true