1-(4-decylphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 6659
• Molecular Formular: C18H25F3O
• Molecular Mass: 314.3857096
• Monoisotopic Mass: 314.18575008
• SMILES: c1cc(ccc1CCCCCCCCCC)C(=O)C(F)(F)F
• Canonical SMILES: CCCCCCCCCCc1ccc(cc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C18H25F3O/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)17(22)18(19,20)21/h11-14H,2-10H2,1H3
• InChIKey: GJNWUVBDBVUZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-decylphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-decylphenyl)-2,2,2-trifluoroethanone
• Synonyms: 4'-(Decyl)-2,2,2-trifluoroacetophenone; 4'-Decyl-2,2,2-trifluoroacetophenone 97%

Database IDs

• CAS Number: 100444-41-5
• MDL Number: MFCD00060688
• PubChem SID: 160969966
• PubChem CID: 145364

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.1777616
• LogD (pH = 7.4): 7.1777616
• Log P: 7.1777616
• Molar Refractivity: 83.9212 cm^3
• Polarizability: 31.528048 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 120°C/1mm
• Density: 1.04

Safety Information

• Storage Warning: Irritant; IRRITANT-HARMFUL
• TSCA Listed: false