1-(3,5-dichlorophenyl)propan-1-one

• ChemBase ID: 797861
• Molecular Formular: C9H8Cl2O
• Molecular Mass: 203.06522
• Monoisotopic Mass: 201.99522024
• SMILES: C(=O)(CC)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: CCC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H8Cl2O/c1-2-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3
• InChIKey: KFXWPKDEAPLDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)propan-1-one
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)propan-1-one
• Synonyms: 1-(3,5-Dichloro-phenyl)-propan-1-one

Database IDs

• CAS Number: 92821-92-6

CALCULATED PROPERTIES

• Acid pKa: 16.389288
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4395185
• LogD (pH = 7.4): 3.4395185
• Log P: 3.4395185
• Molar Refractivity: 50.6973 cm^3
• Polarizability: 19.674189 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%