methyl 3-fluoro-4-methyl-5-nitrobenzoate

• ChemBase ID: 262260
• Molecular Formular: C9H8FNO4
• Molecular Mass: 213.1625232
• Monoisotopic Mass: 213.04373596
• SMILES: [N+](=O)(c1c(c(cc(c1)C(=O)OC)F)C)[O-]
• Canonical SMILES: COC(=O)c1cc(F)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H8FNO4/c1-5-7(10)3-6(9(12)15-2)4-8(5)11(13)14/h3-4H,1-2H3
• InChIKey: DHIQHVJXYJGBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoro-4-methyl-5-nitrobenzoate
• IUPAC Traditional name: methyl 3-fluoro-4-methyl-5-nitrobenzoate
• Synonyms: methyl 3-fluoro-4-methyl-5-nitrobenzoate

Database IDs

• MDL Number: MFCD11845447
• PubChem SID: 164318170
• PubChem CID: 43449033

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: 18.261944 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.416

Product Information

• Purity: 95%