1-fluoro-2,4-dimethyl-5-nitrobenzene

• ChemBase ID: 292709
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: Cc1cc(C)c(F)cc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1C)C
• InChI: InChI=1S/C8H8FNO2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,1-2H3
• InChIKey: WHXPEFPOIQDRJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2,4-dimethyl-5-nitrobenzene
• IUPAC Traditional name: 1-fluoro-2,4-dimethyl-5-nitrobenzene
• Synonyms: 1-Fluoro-2,4-dimethyl-5-nitrobenzene

Database IDs

• CAS Number: 345-22-2
• PubChem SID: 180678240
• PubChem CID: 308079

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: 15.472016 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%