1-(4-chlorobutyl)-4-fluorobenzene

• ChemBase ID: 289982
• Molecular Formular: C10H12ClF
• Molecular Mass: 186.6536832
• Monoisotopic Mass: 186.06115628
• SMILES: Fc1ccc(CCCCCl)cc1
• Canonical SMILES: ClCCCCc1ccc(cc1)F
• InChI: InChI=1S/C10H12ClF/c11-8-2-1-3-9-4-6-10(12)7-5-9/h4-7H,1-3,8H2
• InChIKey: QMDPGDCZIVOKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobutyl)-4-fluorobenzene
• IUPAC Traditional name: 1-(4-chlorobutyl)-4-fluorobenzene
• Synonyms: 1-(4-Chlorobutyl)-4-fluorobenzene

Database IDs

• CAS Number: 54540-58-8
• PubChem SID: 180675513
• PubChem CID: 3016889

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8809884
• LogD (pH = 7.4): 3.8809884
• Log P: 3.8809884
• Molar Refractivity: 50.0983 cm^3
• Polarizability: 19.095474 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%