methyl 4-fluoro-2-methyl-5-nitrobenzoate

• ChemBase ID: 99325
• Molecular Formular: C9H8FNO4
• Molecular Mass: 213.1625232
• Monoisotopic Mass: 213.04373596
• SMILES: O=C(c1c(cc(c(c1)[N+](=O)[O-])F)C)OC
• Canonical SMILES: COC(=O)c1cc([N+](=O)[O-])c(cc1C)F
• InChI: InChI=1S/C9H8FNO4/c1-5-3-7(10)8(11(13)14)4-6(5)9(12)15-2/h3-4H,1-2H3
• InChIKey: JUCFNZJKUATDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-2-methyl-5-nitrobenzoate
• IUPAC Traditional name: methyl 4-fluoro-2-methyl-5-nitrobenzoate
• Synonyms: 5-Fluoro-2-(methoxycarbonyl)-4-nitrotoluene; 2-Fluoro-5-(methoxycarbonyl)-4-methylnitrobenzene; Methyl 4-fluoro-2-methyl-5-nitrobenzoate 98%; Methyl 4-fluoro-2-methyl-5-nitrobenzoate

Database IDs

• CAS Number: 1163287-01-1
• MDL Number: MFCD14581697
• PubChem SID: 162085599
• PubChem CID: 51342041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5728302
• LogD (pH = 7.4): 2.5728302
• Log P: 2.5728302
• Molar Refractivity: 50.6656 cm^3
• Polarizability: 18.260033 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71°C

Safety Information

• Storage Warning: Irritant