1-fluoro-3-methoxy-5-nitrobenzene

• ChemBase ID: 237777
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: [N+](=O)(c1cc(cc(c1)OC)F)[O-]
• Canonical SMILES: COc1cc(F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,1H3
• InChIKey: FPDLQPICBDMTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-methoxy-5-nitrobenzene
• IUPAC Traditional name: 1-fluoro-3-methoxy-5-nitrobenzene
• Synonyms: 1-fluoro-3-methoxy-5-nitrobenzene

Database IDs

• MDL Number: MFCD11848484
• PubChem SID: 164293687
• PubChem CID: 269074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8982607
• LogD (pH = 7.4): 1.8982607
• Log P: 1.8982607
• Molar Refractivity: 40.0623 cm^3
• Polarizability: 14.550394 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%