2-(2-chloroacetyl)-5-methyl-2,3-dihydro-1,2-oxazol-3-one

• ChemBase ID: 252306
• Molecular Formular: C6H6ClNO3
• Molecular Mass: 175.56974
• Monoisotopic Mass: 175.00362074
• SMILES: n1(c(=O)cc(o1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)n1oc(cc1=O)C
• InChI: InChI=1S/C6H6ClNO3/c1-4-2-5(9)8(11-4)6(10)3-7/h2H,3H2,1H3
• InChIKey: JFORSNDYPDMIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetyl)-5-methyl-2,3-dihydro-1,2-oxazol-3-one
• IUPAC Traditional name: 2-(2-chloroacetyl)-5-methyl-1,2-oxazol-3-one
• Synonyms: 2-(chloroacetyl)-5-methylisoxazol-3(2H)-one

Database IDs

• CAS Number: 38100-64-0
• MDL Number: MFCD08444275
• PubChem SID: 164308216
• PubChem CID: 16227160

CALCULATED PROPERTIES

• Acid pKa: 15.759072
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.368774
• LogD (pH = 7.4): 0.36877397
• Log P: 0.368774
• Molar Refractivity: 39.2151 cm^3
• Polarizability: 14.816012 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.058

Product Information

• Purity: 95%