methyl 3-fluoro-4-nitrobenzoate

• ChemBase ID: 43509
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: c1cc(cc(c1[N+](=O)[O-])F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h2-4H,1H3
• InChIKey: FKMZNQQOPCCUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoro-4-nitrobenzoate
• IUPAC Traditional name: methyl 3-fluoro-4-nitrobenzoate
• Synonyms: 2-Fluoro-4-(methoxycarbonyl)nitrobenzene; Methyl 3-fluoro-4-nitrobenzoate 98%; Methyl 3-fluoro-4-nitrobenzenecarboxylate; Methyl 3-fluoro-4-nitrobenzoate

Database IDs

• CAS Number: 185629-31-6
• MDL Number: MFCD08444027
• PubChem SID: 162048272
• PubChem CID: 592761

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: 16.526943 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-54°C; 59 - 61 °C; 59-61°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%