(3,3,3-trifluoropropyl)benzene

• ChemBase ID: 8493
• Molecular Formular: C9H9F3
• Molecular Mass: 174.1629696
• Monoisotopic Mass: 174.06563495
• SMILES: c1cccc(c1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccccc1)(F)F
• InChI: InChI=1S/C9H9F3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: NLMURJDGDBEMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3,3-trifluoropropyl)benzene
• IUPAC Traditional name: (3,3,3-trifluoropropyl)benzene
• Synonyms: (3,3,3-Trifluoropropyl)benzene 97%; (3,3,3-Trifluoropropyl)benzene

Database IDs

• CAS Number: 1579-80-2
• MDL Number: MFCD00077616
• PubChem SID: 160971800
• PubChem CID: 193330

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5659661
• LogD (pH = 7.4): 3.5659661
• Log P: 3.5659661
• Molar Refractivity: 41.0845 cm^3
• Polarizability: 15.020408 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-157°C
• Density: 1.131
• Refractive Index: 1.437

Safety Information

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

Product Information

• Purity: 97%