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

• ChemBase ID: 8958
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: c1cc(c(c(c1F)OC)F)C
• Canonical SMILES: COc1c(F)ccc(c1F)C
• InChI: InChI=1S/C8H8F2O/c1-5-3-4-6(9)8(11-2)7(5)10/h3-4H,1-2H3
• InChIKey: ZOVHZEAOMNTVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-2-methoxy-4-methylbenzene
• IUPAC Traditional name: 1,3-difluoro-2-methoxy-4-methylbenzene
• Synonyms: 2,6-Difluoro-3-methylanisole; 2,6-Difluoro-3-methylanisole; 2,6-二氟-3-甲基苯甲醚

Database IDs

• CAS Number: 261763-33-1
• MDL Number: MFCD01631341
• PubChem SID: 160972265
• PubChem CID: 2774135

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: 14.0443125 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53°C/1mm
• Refractive Index: 1.4660

Safety Information

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

Product Information

• Purity: 97%