2,3-difluoro-1-methoxy-4-methylbenzene

• ChemBase ID: 8983
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: c1c(c(c(c(c1)OC)F)F)C
• Canonical SMILES: COc1ccc(c(c1F)F)C
• InChI: InChI=1S/C8H8F2O/c1-5-3-4-6(11-2)8(10)7(5)9/h3-4H,1-2H3
• InChIKey: FKLVEWBHEMLCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-1-methoxy-4-methylbenzene
• IUPAC Traditional name: 2,3-difluoro-1-methoxy-4-methylbenzene
• Synonyms: 2,3-Difluoro-4-methylanisole; 2,3-Difluoro-4-methylanisole; 2,3-二氟-4-甲基苯甲醚

Database IDs

• CAS Number: 261763-32-0
• MDL Number: MFCD01631321
• PubChem SID: 160972290
• PubChem CID: 2774134

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6144
• LogD (pH = 7.4): 2.6144
• Log P: 2.6144
• Molar Refractivity: 37.9952 cm^3
• Polarizability: 14.041687 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4780

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• TSCA Listed: false; 否

Product Information

• Purity: 97%