1,2,4,5-tetrafluoro-3-methoxy-6-methylbenzene

• ChemBase ID: 99257
• Molecular Formular: C8H6F4O
• Molecular Mass: 194.1262528
• Monoisotopic Mass: 194.03547769
• SMILES: Fc1c(c(c(c(c1F)C)F)F)OC
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)C
• InChI: InChI=1S/C8H6F4O/c1-3-4(9)6(11)8(13-2)7(12)5(3)10/h1-2H3
• InChIKey: SQYHXODAPWFHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3-methoxy-6-methylbenzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3-methoxy-6-methylbenzene
• Synonyms: 2,3,5,6-Tetrafluoro-4-methylanisole 97%

Database IDs

• CAS Number: 3150-40-1
• MDL Number: MFCD00153277
• PubChem SID: 162085541
• PubChem CID: 2776709

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8998036
• LogD (pH = 7.4): 2.8998036
• Log P: 2.8998036
• Molar Refractivity: 38.428 cm^3
• Polarizability: 13.816729 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165-169°C
• Refractive Index: 1.437

Safety Information

• Storage Warning: Corrosive