1-(1,1-difluoroethyl)-4-propylbenzene

• ChemBase ID: 66103
• Molecular Formular: C11H14F2
• Molecular Mass: 184.2256664
• Monoisotopic Mass: 184.10635689
• SMILES: c1(ccc(cc1)CCC)C(F)(F)C
• Canonical SMILES: CCCc1ccc(cc1)C(F)(F)C
• InChI: InChI=1S/C11H14F2/c1-3-4-9-5-7-10(8-6-9)11(2,12)13/h5-8H,3-4H2,1-2H3
• InChIKey: YUHCVHUCXRTLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-difluoroethyl)-4-propylbenzene
• IUPAC Traditional name: 1-(1,1-difluoroethyl)-4-propylbenzene
• Synonyms: 1-(1,1-Difluoroethyl)-4-propyl-benzene

Database IDs

• MDL Number: MFCD11226588
• PubChem SID: 162031842
• PubChem CID: 45790541

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.012955
• LogD (pH = 7.4): 4.012955
• Log P: 4.012955
• Molar Refractivity: 50.407 cm^3
• Polarizability: 18.834246 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%