dimethyl-1,3-oxazole-5-carbonyl chloride

• ChemBase ID: 240807
• Molecular Formular: C6H6ClNO2
• Molecular Mass: 159.57034
• Monoisotopic Mass: 159.00870612
• SMILES: c1(c(nc(o1)C)C)C(=O)Cl
• Canonical SMILES: Cc1nc(c(o1)C(=O)Cl)C
• InChI: InChI=1S/C6H6ClNO2/c1-3-5(6(7)9)10-4(2)8-3/h1-2H3
• InChIKey: UXTURJHEFJOGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3-oxazole-5-carbonyl chloride
• IUPAC Traditional name: dimethyl-1,3-oxazole-5-carbonyl chloride
• Synonyms: dimethyl-1,3-oxazole-5-carbonyl chloride

Database IDs

• MDL Number: MFCD13173646
• PubChem SID: 164296717
• PubChem CID: 12336332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2804854
• LogD (pH = 7.4): 0.28048578
• Log P: 0.28048578
• Molar Refractivity: 36.7918 cm^3
• Polarizability: 13.756571 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.217

Product Information

• Purity: 95%