1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethan-1-one

• ChemBase ID: 77621
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: O(c1ccc(cc1)Cl)c1ccc(c(c1)Cl)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)C
• InChI: InChI=1S/C14H10Cl2O2/c1-9(17)13-7-6-12(8-14(13)16)18-11-4-2-10(15)3-5-11/h2-8H,1H3
• InChIKey: BDTJIVUVQRVLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethanone
• Synonyms: 1-[2-Chloro-4-(4-chlorophenoxy)phenyl]ethan-1-one; 2'-Chloro-4'-(4-chlorophenoxy)acetophenone 98+%; 1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethan-1-one

Database IDs

• CAS Number: 119851-28-4
• MDL Number: MFCD00140226
• PubChem SID: 162042493
• PubChem CID: 677479

CALCULATED PROPERTIES

• Acid pKa: 15.719643
• 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: 28.147655 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%