methyl 2,5-difluoro-4-nitrobenzoate

• ChemBase ID: 42749
• Molecular Formular: C8H5F2NO4
• Molecular Mass: 217.1264064
• Monoisotopic Mass: 217.01866409
• SMILES: c1c(c(cc(c1C(=O)OC)F)[N+](=O)[O-])F
• Canonical SMILES: COC(=O)c1cc(F)c(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H5F2NO4/c1-15-8(12)4-2-6(10)7(11(13)14)3-5(4)9/h2-3H,1H3
• InChIKey: XBUVRWIIEREYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-difluoro-4-nitrobenzoate
• IUPAC Traditional name: methyl 2,5-difluoro-4-nitrobenzoate
• Synonyms: 2,5-Difluoro-4-(methoxycarbonyl)nitrobenzene; Methyl 2,5-difluoro-4-nitrobenzoate; Methyl 2,5-difluoro-4-nitrobenzenecarboxylate

Database IDs

• CAS Number: 924868-81-5; 924868-81-5
• MDL Number: MFCD08689670
• PubChem SID: 162047512
• PubChem CID: 18526058

CALCULATED PROPERTIES

• Acid pKa: 19.38945
• 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: 16.41481 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 52 °C; 49-52°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%