1-(1,1-difluoropropyl)-4-fluorobenzene

• ChemBase ID: 66060
• Molecular Formular: C9H9F3
• Molecular Mass: 174.1629696
• Monoisotopic Mass: 174.06563495
• SMILES: c1(ccc(cc1)F)C(CC)(F)F
• Canonical SMILES: CCC(c1ccc(cc1)F)(F)F
• InChI: InChI=1S/C9H9F3/c1-2-9(11,12)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
• InChIKey: FJDUSBNGAGTALL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-difluoropropyl)-4-fluorobenzene
• IUPAC Traditional name: 1-(1,1-difluoropropyl)-4-fluorobenzene
• Synonyms: 1-(1,1-Difluoropropyl)-4-fluorobenzene

Database IDs

• MDL Number: MFCD14525551
• PubChem SID: 162031799
• PubChem CID: 45790984

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3899715
• LogD (pH = 7.4): 3.3899715
• Log P: 3.3899715
• Molar Refractivity: 40.849 cm^3
• Polarizability: 15.041314 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169°C
• Density: 1.126
• Refractive Index: 1.434

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%