methyl 4-fluoro-2-nitrobenzoate

• ChemBase ID: 99986
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: Fc1cc(c(cc1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C8H6FNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3
• InChIKey: YBAZOLISUXINHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-2-nitrobenzoate
• IUPAC Traditional name: methyl 4-fluoro-2-nitrobenzoate
• Synonyms: Methyl 4-fluoro-2-nitrobenzoate

Database IDs

• CAS Number: 151504-81-3
• MDL Number: MFCD09800921
• PubChem SID: 162086232
• PubChem CID: 14941412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.059409
• LogD (pH = 7.4): 2.059409
• Log P: 2.059409
• Molar Refractivity: 45.6244 cm^3
• Polarizability: 16.529009 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant