(4,4,4-trifluorobutyl)benzene

• ChemBase ID: 97310
• Molecular Formular: C10H11F3
• Molecular Mass: 188.1895496
• Monoisotopic Mass: 188.08128501
• SMILES: FC(CCCc1ccccc1)(F)F
• Canonical SMILES: FC(CCCc1ccccc1)(F)F
• InChI: InChI=1S/C10H11F3/c11-10(12,13)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: UCWCZSLUBQJLEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,4,4-trifluorobutyl)benzene
• IUPAC Traditional name: (4,4,4-trifluorobutyl)benzene
• Synonyms: (4,4,4-Trifluorobut-1-yl)benzene 97%

Database IDs

• CAS Number: 104315-86-8
• MDL Number: MFCD01318177
• PubChem SID: 162083920
• PubChem CID: 2777080

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.010535
• LogD (pH = 7.4): 4.010535
• Log P: 4.010535
• Molar Refractivity: 45.6855 cm^3
• Polarizability: 16.829823 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-79°C/19mm

Safety Information

• Storage Warning: Irritant