4-(4-chlorophenyl)-2,3-dihydro-1,3-oxazol-2-one

• ChemBase ID: 247574
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: [nH]1c(=O)occ1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1coc(=O)[nH]1
• InChI: InChI=1S/C9H6ClNO2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
• InChIKey: CKBZKDNZRNRXGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2,3-dihydro-1,3-oxazol-2-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-3H-1,3-oxazol-2-one
• Synonyms: 4-(4-chlorophenyl)-2,3-dihydro-1,3-oxazol-2-one

Database IDs

• PubChem SID: 164303484
• PubChem CID: 11424125

CALCULATED PROPERTIES

• Acid pKa: 9.084864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9012679
• LogD (pH = 7.4): 1.8935088
• Log P: 1.901368
• Molar Refractivity: 48.8827 cm^3
• Polarizability: 18.755608 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 2.375

Product Information

• Purity: 95%