1-fluoro-4-propylbenzene

• ChemBase ID: 52448
• Molecular Formular: C9H11F
• Molecular Mass: 138.1820432
• Monoisotopic Mass: 138.08447857
• SMILES: c1(ccc(cc1)F)CCC
• Canonical SMILES: CCCc1ccc(cc1)F
• InChI: InChI=1S/C9H11F/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3H2,1H3
• InChIKey: LUJGLFMPEZIRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-propylbenzene
• IUPAC Traditional name: 1-fluoro-4-propylbenzene
• Synonyms: p-Fluoropropylbenzene

Database IDs

• CAS Number: 405-64-1
• MDL Number: MFCD00270104
• PubChem SID: 162057211
• PubChem CID: 2737505

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5185065
• LogD (pH = 7.4): 3.5185065
• Log P: 3.5185065
• Molar Refractivity: 40.5176 cm^3
• Polarizability: 15.421968 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%