2-(difluoromethyl)-1,3-difluorobenzene

• ChemBase ID: 54688
• Molecular Formular: C7H4F4
• Molecular Mass: 164.1002728
• Monoisotopic Mass: 164.02491301
• SMILES: c1(c(c(ccc1)F)C(F)F)F
• Canonical SMILES: FC(c1c(F)cccc1F)F
• InChI: InChI=1S/C7H4F4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,7H
• InChIKey: CIQBXJXLFJDXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethyl)-1,3-difluorobenzene
• IUPAC Traditional name: 2-(difluoromethyl)-1,3-difluorobenzene
• Synonyms: alpha,alpha,2,6-Tetrafluorotoluene; 1,3-Difluoro-2-(difluoromethyl)benzene; 2,6-Difluorobenzal fluoride; 2-(Difluoromethyl)-1,3-difluorobenzene

Database IDs

• CAS Number: 91624-89-4
• MDL Number: MFCD14698572
• PubChem SID: 162059451
• PubChem CID: 46311704

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: 11.371311 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%