1-(4-chlorophenyl)-5-methoxypentan-1-one

• ChemBase ID: 164516
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: c1c(ccc(c1)C(=O)CCCCOC)Cl
• Canonical SMILES: COCCCCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H15ClO2/c1-15-9-3-2-4-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9H2,1H3
• InChIKey: KNDKIXNRTKTQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-methoxypentan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-methoxypentan-1-one
• Synonyms: 1-(4-Chlorophenyl)-5-methoxy-1-pentanone

Database IDs

• CAS Number: 1346603-14-2
• PubChem SID: 162258651
• PubChem CID: 20165459

CALCULATED PROPERTIES

• Acid pKa: 16.789164
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9310591
• LogD (pH = 7.4): 2.9310591
• Log P: 2.9310591
• Molar Refractivity: 61.7744 cm^3
• Polarizability: 23.99116 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol; Toluene
• Apperance: Light Brown Wax