1-[4-(2-chloroethoxy)phenyl]-2-phenylethan-1-one

• ChemBase ID: 164282
• Molecular Formular: C16H15ClO2
• Molecular Mass: 274.7421
• Monoisotopic Mass: 274.0760574
• SMILES: c1ccccc1CC(=O)c1ccc(cc1)OCCCl
• Canonical SMILES: ClCCOc1ccc(cc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C16H15ClO2/c17-10-11-19-15-8-6-14(7-9-15)16(18)12-13-4-2-1-3-5-13/h1-9H,10-12H2
• InChIKey: SJMPWHDFSKHYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chloroethoxy)phenyl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[4-(2-chloroethoxy)phenyl]-2-phenylethanone
• Synonyms: 4'-(2-Chloroethoxy)-2-phenyl-acetophenone; 1-[4-(2-Chloroethoxy)phenyl]-2-phenylethanone; Benzyl p-(2-Chloroethoxy)phenyl Ketone; 1-[4-(2-Chloroethoxy)phenyl]-2-phenylethanone

Database IDs

• CAS Number: 19561-95-6
• PubChem SID: 162258417
• PubChem CID: 3653470

CALCULATED PROPERTIES

• Acid pKa: 16.459267
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8720517
• LogD (pH = 7.4): 3.8720517
• Log P: 3.8720517
• Molar Refractivity: 76.9892 cm^3
• Polarizability: 29.827267 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichlormethane; Ethanol; Methanol
• Apperance: Off-White Solid
• Melting Point: 104-106°C