2-fluoro-1,4-dimethylbenzene

• ChemBase ID: 93759
• Molecular Formular: C8H9F
• Molecular Mass: 124.1554632
• Monoisotopic Mass: 124.06882851
• SMILES: Fc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C8H9F/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
• InChIKey: WJAVYWPXOXAOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1,4-dimethylbenzene
• IUPAC Traditional name: 2-fluoro-1,4-dimethylbenzene
• Synonyms: 2-Fluoro-1,4-dimethylbenzene; 2,5-Dimethylfluorobenzene

Database IDs

• CAS Number: 696-01-5
• MDL Number: MFCD03412243
• PubChem SID: 162080425
• PubChem CID: 12328685

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1427906
• LogD (pH = 7.4): 3.1427906
• Log P: 3.1427906
• Molar Refractivity: 36.3568 cm^3
• Polarizability: 13.505644 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable

Product Information

• Purity: 95+%