1-(3,4-dichlorophenyl)pentan-1-one

• ChemBase ID: 75208
• Molecular Formular: C11H12Cl2O
• Molecular Mass: 231.11838
• Monoisotopic Mass: 230.02652036
• SMILES: Clc1c(cc(cc1)C(=O)CCCC)Cl
• Canonical SMILES: CCCCC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H12Cl2O/c1-2-3-4-11(14)8-5-6-9(12)10(13)7-8/h5-7H,2-4H2,1H3
• InChIKey: DAQIQOIKLVJWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)pentan-1-one
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)pentan-1-one
• Synonyms: 1-(3,4-Dichlorophenyl)pentan-1-one; 3',4'-Dichlorovalerophenone

Database IDs

• CAS Number: 68120-72-9
• MDL Number: MFCD08445511
• PubChem SID: 162040126
• PubChem CID: 2774046

CALCULATED PROPERTIES

• Acid pKa: 17.034718
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3286557
• LogD (pH = 7.4): 4.3286557
• Log P: 4.3286557
• Molar Refractivity: 59.8993 cm^3
• Polarizability: 23.368528 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-41°C

Safety Information

• Storage Warning: Irritant