2-(1,1-difluoroethyl)-1,4-difluorobenzene

• ChemBase ID: 32096
• Molecular Formular: C8H6F4
• Molecular Mass: 178.1268528
• Monoisotopic Mass: 178.04056307
• SMILES: c1(cc(c(cc1)F)C(C)(F)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)C)F
• InChI: InChI=1S/C8H6F4/c1-8(11,12)6-4-5(9)2-3-7(6)10/h2-4H,1H3
• InChIKey: XZFWGLQWNDWHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-difluoroethyl)-1,4-difluorobenzene
• IUPAC Traditional name: 2-(1,1-difluoroethyl)-1,4-difluorobenzene
• Synonyms: 2-(1,1-Difluoroethyl)-1,4-difluorobenzene

Database IDs

• MDL Number: MFCD11845807
• PubChem SID: 160995403
• PubChem CID: 45790663

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8958004
• LogD (pH = 7.4): 2.8958004
• Log P: 2.8958004
• Molar Refractivity: 36.5966 cm^3
• Polarizability: 13.133918 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%