1-{3-[(2,4-dichlorophenyl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 41111
• Molecular Formular: C15H12Cl2O2
• Molecular Mass: 295.16058
• Monoisotopic Mass: 294.02143498
• SMILES: c1(c(COc2cc(C(=O)C)ccc2)ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H12Cl2O2/c1-10(18)11-3-2-4-14(7-11)19-9-12-5-6-13(16)8-15(12)17/h2-8H,9H2,1H3
• InChIKey: QXALPCTYXQPDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2,4-dichlorophenyl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(2,4-dichlorophenyl)methoxy]phenyl}ethanone
• Synonyms: 1-{3-[(2,4-Dichlorobenzyl)oxy]phenyl}-1-ethanone

Database IDs

• CAS Number: 400878-28-6
• MDL Number: MFCD03001258
• PubChem SID: 162045874
• PubChem CID: 2763814

CALCULATED PROPERTIES

• Acid pKa: 15.9515295
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3057847
• LogD (pH = 7.4): 4.3057847
• Log P: 4.3057847
• Molar Refractivity: 77.1462 cm^3
• Polarizability: 29.919132 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73 °C; 71-73°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%