1-(1,1-difluoroethyl)-4-pentylbenzene

• ChemBase ID: 66069
• Molecular Formular: C13H18F2
• Molecular Mass: 212.2788264
• Monoisotopic Mass: 212.13765702
• SMILES: c1(ccc(cc1)C(F)(F)C)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)C(F)(F)C
• InChI: InChI=1S/C13H18F2/c1-3-4-5-6-11-7-9-12(10-8-11)13(2,14)15/h7-10H,3-6H2,1-2H3
• InChIKey: SKKXBLJNRGRDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-difluoroethyl)-4-pentylbenzene
• IUPAC Traditional name: 1-(1,1-difluoroethyl)-4-pentylbenzene
• Synonyms: 1-(1,1-Difluoro-ethyl)-4-n-pentyl-benzene

Database IDs

• MDL Number: MFCD12546926
• PubChem SID: 162031808
• PubChem CID: 45790639

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9020925
• LogD (pH = 7.4): 4.9020925
• Log P: 4.9020925
• Molar Refractivity: 59.609 cm^3
• Polarizability: 22.503925 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%