1-fluoro-2,4-dimethylbenzene

• ChemBase ID: 94578
• Molecular Formular: C8H9F
• Molecular Mass: 124.1554632
• Monoisotopic Mass: 124.06882851
• SMILES: Fc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C8H9F/c1-6-3-4-8(9)7(2)5-6/h3-5H,1-2H3
• InChIKey: AAIJEURQKZASKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2,4-dimethylbenzene
• IUPAC Traditional name: 1-fluoro-2,4-dimethylbenzene
• Synonyms: 1,3-Dimethyl-4-fluorobenzene; 4-Fluoro-m-xylene; 2,4-Dimethyl-1-fluorobenzene; 2,4-Dimethylfluorobenzene

Database IDs

• CAS Number: 452-65-3
• MDL Number: MFCD00060643
• PubChem SID: 162081232
• PubChem CID: 12328684

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: 13.505656 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant