methyl 5-fluoro-3-methyl-2-nitrobenzoate

• ChemBase ID: 236182
• Molecular Formular: C9H8FNO4
• Molecular Mass: 213.1625232
• Monoisotopic Mass: 213.04373596
• SMILES: c1(c([N+](=O)[O-])c(cc(c1)F)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(F)cc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C9H8FNO4/c1-5-3-6(10)4-7(9(12)15-2)8(5)11(13)14/h3-4H,1-2H3
• InChIKey: VFTXULHKYAMECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11977399
• PubChem SID: 164292092
• PubChem CID: 53415166

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: 18.26392 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%