1-(3,4-dichlorophenyl)-2-(2,3-dihydro-1H-inden-5-yloxy)ethan-1-one

• ChemBase ID: 273877
• Molecular Formular: C17H14Cl2O2
• Molecular Mass: 321.19786
• Monoisotopic Mass: 320.03708505
• SMILES: c1(cc(c(cc1)Cl)Cl)C(=O)COc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H14Cl2O2/c18-15-7-5-13(9-16(15)19)17(20)10-21-14-6-4-11-2-1-3-12(11)8-14/h4-9H,1-3,10H2
• InChIKey: YXQHIURUWPIYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-2-(2,3-dihydro-1H-inden-5-yloxy)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
• Synonyms: 1-(3,4-dichlorophenyl)-2-(2,3-dihydro-1H-inden-5-yloxy)ethan-1-one

Database IDs

• MDL Number: MFCD13686565
• PubChem SID: 164329787
• PubChem CID: 43411850

CALCULATED PROPERTIES

• Acid pKa: 16.549896
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2635717
• LogD (pH = 7.4): 5.2635717
• Log P: 5.2635717
• Molar Refractivity: 84.9137 cm^3
• Polarizability: 32.751034 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 5.44

Product Information

• Purity: 95%