2-(difluoromethyl)-1,4-difluorobenzene

• ChemBase ID: 54690
• Molecular Formular: C7H4F4
• Molecular Mass: 164.1002728
• Monoisotopic Mass: 164.02491301
• SMILES: c1(c(cc(cc1)F)C(F)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)F)F
• InChI: InChI=1S/C7H4F4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,7H
• InChIKey: FDUVCOVVYFCQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethyl)-1,4-difluorobenzene
• IUPAC Traditional name: 2-(difluoromethyl)-1,4-difluorobenzene
• Synonyms: 2-(Difluoromethyl)-1,4-difluorobenzene

Database IDs

• CAS Number: 195886-79-4
• MDL Number: MFCD12026289
• PubChem SID: 162059453
• PubChem CID: 46311703

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6477377
• LogD (pH = 7.4): 2.6477377
• Log P: 2.6477377
• Molar Refractivity: 31.5748 cm^3
• Polarizability: 11.371898 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%