2-fluoro-1,3-dimethyl-5-nitrobenzene

• ChemBase ID: 289995
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: O=[N+](c1cc(C)c(F)c(C)c1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C8H8FNO2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,1-2H3
• InChIKey: VJEBIHTVWPSCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1,3-dimethyl-5-nitrobenzene
• IUPAC Traditional name: 2-fluoro-1,3-dimethyl-5-nitrobenzene
• Synonyms: 2-Fluoro-1,3-dimethyl-5-nitrobenzene

Database IDs

• CAS Number: 1736-85-2
• PubChem SID: 180675526
• PubChem CID: 11367232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0827746
• LogD (pH = 7.4): 3.0827746
• Log P: 3.0827746
• Molar Refractivity: 42.6773 cm^3
• Polarizability: 15.471566 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%