1-fluoro-4-(propan-2-yl)benzene

• ChemBase ID: 796673
• Molecular Formular: C9H11F
• Molecular Mass: 138.1820432
• Monoisotopic Mass: 138.08447857
• SMILES: c1(ccc(cc1)C(C)C)F
• Canonical SMILES: CC(c1ccc(cc1)F)C
• InChI: InChI=1S/C9H11F/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
• InChIKey: XZISOEPNTDOUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(propan-2-yl)benzene
• IUPAC Traditional name: 1-fluoro-4-isopropylbenzene
• Synonyms: 1-Fluoro-4-isopropylbenzene

Database IDs

• CAS Number: 403-39-4

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.360957
• LogD (pH = 7.4): 3.360957
• Log P: 3.360957
• Molar Refractivity: 40.4652 cm^3
• Polarizability: 15.421294 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%