5-(2,3-dichlorophenyl)oxolan-2-one

• ChemBase ID: 167093
• Molecular Formular: C10H8Cl2O2
• Molecular Mass: 231.07532
• Monoisotopic Mass: 229.99013486
• SMILES: c1ccc(c(c1C1OC(=O)CC1)Cl)Cl
• Canonical SMILES: Clc1c(C2CCC(=O)O2)cccc1Cl
• InChI: InChI=1S/C10H8Cl2O2/c11-7-3-1-2-6(10(7)12)8-4-5-9(13)14-8/h1-3,8H,4-5H2
• InChIKey: YHTROQXRSKLDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dichlorophenyl)oxolan-2-one
• IUPAC Traditional name: 5-(2,3-dichlorophenyl)oxolan-2-one
• Synonyms: 5-(2,3-Dichlorophenyl)dihydro-2(3H)-furanone

Database IDs

• PubChem SID: 162261226
• PubChem CID: 71315973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1418808
• LogD (pH = 7.4): 3.1418808
• Log P: 3.1418808
• Molar Refractivity: 54.2005 cm^3
• Polarizability: 21.571142 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D435600

Intermediate in the preparation of Sertraline ( (S279975) impurity.