methyl 2-fluoro-5-nitrobenzoate

• ChemBase ID: 44519
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: c1cc(cc(c1F)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3
• InChIKey: JZLONOOYIXEAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2965-22-2
• MDL Number: MFCD06203689
• PubChem SID: 162049282
• PubChem CID: 11217860

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: 44.6202 cm^3
• Polarizability: 16.526491 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C; LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%