1-{5-chloro-2-[2,4-dichloro(3,5-2H2)phenoxy]phenyl}ethan-1-one

• ChemBase ID: 164185
• Molecular Formular: C14H9Cl3O2
• Molecular Mass: 315.57906
• Monoisotopic Mass: 313.96681257
• SMILES: c1c(ccc(c1C(=O)C)Oc1ccc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cc1C(=O)C)Cl
• InChI: InChI=1S/C14H9Cl3O2/c1-8(18)11-6-9(15)2-4-13(11)19-14-5-3-10(16)7-12(14)17/h2-7H,1H3
• InChIKey: RVZFFCSCPXYAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-chloro-2-[2,4-dichloro(3,5-^2H₂)phenoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{5-chloro-2-[2,4-dichloro(3,5-^2H₂)phenoxy]phenyl}ethanone
• Synonyms: 1-[5-Chloro-2-(2,4-dichlorophenoxy)phenylethanone]-d2 Major

Database IDs

• CAS Number: 1189477-14-2
• PubChem SID: 162258320
• PubChem CID: 45038630

CALCULATED PROPERTIES

• Acid pKa: 15.359118
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8433146
• LogD (pH = 7.4): 4.8433146
• Log P: 4.8433146
• Molar Refractivity: 77.116 cm^3
• Polarizability: 30.06043 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: Orange Brown Solid
• Melting Point: 86-88°C

Safety Information

• Storage Condition: Refrigerator