1-[4-(2,4-dichlorophenoxy)phenyl]ethan-1-one

• ChemBase ID: 81377
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: O(c1c(cc(cc1)Cl)Cl)c1ccc(cc1)C(=O)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H10Cl2O2/c1-9(17)10-2-5-12(6-3-10)18-14-7-4-11(15)8-13(14)16/h2-8H,1H3
• InChIKey: ZBDBEXYSYTYQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,4-dichlorophenoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2,4-dichlorophenoxy)phenyl]ethanone
• Synonyms: 1-[4-(2,4-Dichlorophenoxy)phenyl]ethan-1-one; 4'-(2,4-Dichlorophenoxy)acetophenone

Database IDs

• CAS Number: 129644-21-9
• MDL Number: MFCD00052979
• PubChem SID: 162068496
• PubChem CID: 2777252

CALCULATED PROPERTIES

• Acid pKa: 16.203053
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2392697
• LogD (pH = 7.4): 4.2392697
• Log P: 4.2392697
• Molar Refractivity: 72.3112 cm^3
• Polarizability: 28.15519 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant