methyl 4-fluoro-3-nitrobenzoate

• ChemBase ID: 68728
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: C(=O)(c1cc(c(cc1)F)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
• InChIKey: CNJJSTPBUHAEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-fluoro-3-nitrobenzoate
• Synonyms: Methyl 4-fluoro-3-nitrobenzoate; 2-Fluoro-5-(methoxycarbonyl)nitrobenzene; Methyl 4-fluoro-3-nitrobenzoate 97%

Database IDs

• CAS Number: 329-59-9
• MDL Number: MFCD00196161
• PubChem SID: 162034458
• PubChem CID: 5219721

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: 16.52593 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-60°C
• Boiling Point: 109°C/1mm

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%