3-[4-(2-chloroacetyl)phenyl]-1,3-oxazolidin-2-one

• ChemBase ID: 278508
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: C1(=O)N(c2ccc(C(=O)CCl)cc2)CCO1
• Canonical SMILES: ClCC(=O)c1ccc(cc1)N1CCOC1=O
• InChI: InChI=1S/C11H10ClNO3/c12-7-10(14)8-1-3-9(4-2-8)13-5-6-16-11(13)15/h1-4H,5-7H2
• InChIKey: RIQYCDDPSBRTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-chloroacetyl)phenyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[4-(2-chloroacetyl)phenyl]-1,3-oxazolidin-2-one
• Synonyms: 3-[4-(2-chloroacetyl)phenyl]-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD20233472
• PubChem SID: 164334418
• PubChem CID: 54594902

CALCULATED PROPERTIES

• Acid pKa: 15.325363
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6177797
• LogD (pH = 7.4): 1.6177797
• Log P: 1.6177797
• Molar Refractivity: 58.8475 cm^3
• Polarizability: 22.649567 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.695

Product Information

• Purity: 95%