3-(2,4-dichlorophenoxy)butan-2-one

• ChemBase ID: 235471
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: O(c1c(cc(cc1)Cl)Cl)C(C(=O)C)C
• Canonical SMILES: CC(=O)C(Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C10H10Cl2O2/c1-6(13)7(2)14-10-4-3-8(11)5-9(10)12/h3-5,7H,1-2H3
• InChIKey: CIJAAXYQLAJGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenoxy)butan-2-one
• IUPAC Traditional name: 3-(2,4-dichlorophenoxy)butan-2-one
• Synonyms: 3-(2,4-dichlorophenoxy)butan-2-one

Database IDs

• MDL Number: MFCD00243673
• PubChem SID: 164291381
• PubChem CID: 3765546

CALCULATED PROPERTIES

• Acid pKa: 18.156322
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.400037
• LogD (pH = 7.4): 3.400037
• Log P: 3.400037
• Molar Refractivity: 56.2604 cm^3
• Polarizability: 22.25358 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.328

Product Information

• Purity: 95%