4-(difluoromethyl)-1,2-difluorobenzene

• ChemBase ID: 54687
• Molecular Formular: C7H4F4
• Molecular Mass: 164.1002728
• Monoisotopic Mass: 164.02491301
• SMILES: c1(c(cc(cc1)C(F)F)F)F
• Canonical SMILES: FC(c1ccc(c(c1)F)F)F
• InChI: InChI=1S/C7H4F4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,7H
• InChIKey: UTOWIQSPHDVGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)-1,2-difluorobenzene
• IUPAC Traditional name: 4-(difluoromethyl)-1,2-difluorobenzene
• Synonyms: 4-(Difluoromethyl)-1,2-difluorobenzene; alpha,alpha,3,4-Tetrafluorotoluene; 1,2-Difluoro-4-(difluoromethyl)benzene; 3,4-Difluorobenzal fluoride 97%

Database IDs

• CAS Number: 1214379-64-2
• MDL Number: MFCD14698573
• PubChem SID: 162059450
• PubChem CID: 46311705

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: 11.370016 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-64°C/62mm

Safety Information

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

Product Information

• Purity: 97%