1-(chloromethyl)-4-(fluoromethyl)benzene

• ChemBase ID: 247346
• Molecular Formular: C8H8ClF
• Molecular Mass: 158.6005232
• Monoisotopic Mass: 158.02985616
• SMILES: c1(ccc(cc1)CCl)CF
• Canonical SMILES: FCc1ccc(cc1)CCl
• InChI: InChI=1S/C8H8ClF/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5-6H2
• InChIKey: CEOBSAZJYDIEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-(fluoromethyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-(fluoromethyl)benzene
• Synonyms: 1-(chloromethyl)-4-(fluoromethyl)benzene

Database IDs

• MDL Number: MFCD19236668
• PubChem SID: 164303256
• PubChem CID: 18926418

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6842299
• LogD (pH = 7.4): 2.6842299
• Log P: 2.6842299
• Molar Refractivity: 41.0487 cm^3
• Polarizability: 15.523404 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.826

Product Information

• Purity: 95%