1,3-difluoro-5-methylbenzene

• ChemBase ID: 98644
• Molecular Formular: C7H6F2
• Molecular Mass: 128.1193464
• Monoisotopic Mass: 128.04375663
• SMILES: Fc1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C7H6F2/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
• InChIKey: YISYUYYETHYYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-5-methylbenzene
• IUPAC Traditional name: 1,3-difluoro-5-methylbenzene
• Synonyms: 1,3-Difluoro-5-methylbenzene; 3,5-Difluorotoluene 98%; 1,3-Difluoro-5-Methylbenzene

Database IDs

• CAS Number: 117358-51-7
• MDL Number: MFCD00797323
• PubChem SID: 162085030
• PubChem CID: 2778329

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7720711
• LogD (pH = 7.4): 2.7720711
• Log P: 2.7720711
• Molar Refractivity: 31.532 cm^3
• Polarizability: 11.48165 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: 98%