1-(3,5-dichlorophenoxy)propan-2-one

• ChemBase ID: 291632
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: CC(=O)COc1cc(Cl)cc(Cl)c1
• Canonical SMILES: CC(=O)COc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H8Cl2O2/c1-6(12)5-13-9-3-7(10)2-8(11)4-9/h2-4H,5H2,1H3
• InChIKey: SVTSCUBKRZOBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenoxy)propan-2-one
• IUPAC Traditional name: 1-(3,5-dichlorophenoxy)propan-2-one
• Synonyms: 1-(3,5-Dichlorophenoxy)propan-2-one

Database IDs

• CAS Number: 17199-34-7
• MDL Number: MFCD11100440
• PubChem SID: 180677163
• PubChem CID: 18789816

CALCULATED PROPERTIES

• Acid pKa: 18.2754
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8312728
• LogD (pH = 7.4): 2.8312728
• Log P: 2.8312728
• Molar Refractivity: 51.7665 cm^3
• Polarizability: 20.419598 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%