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

• ChemBase ID: 61917
• Molecular Formular: C9H8FNO5
• Molecular Mass: 229.1619232
• Monoisotopic Mass: 229.03865058
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)OC)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C9H8FNO5/c1-15-8-3-5(9(12)16-2)7(11(13)14)4-6(8)10/h3-4H,1-2H3
• InChIKey: QLBGQKDRKJSSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-5-methoxy-2-nitrobenzoate
• IUPAC Traditional name: methyl 4-fluoro-5-methoxy-2-nitrobenzoate
• Synonyms: Methyl 4-fluoro-5-methoxy-2-nitrobenzoate

Database IDs

• CAS Number: 159768-50-0
• MDL Number: MFCD20921594
• PubChem SID: 162027656
• PubChem CID: 23366774

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9017377
• LogD (pH = 7.4): 1.9017377
• Log P: 1.9017377
• Molar Refractivity: 52.0876 cm^3
• Polarizability: 19.093992 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47 °C; 45-47°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%