dimethyl-1,3-oxazole-4-carbonyl chloride

• ChemBase ID: 88971
• Molecular Formular: C6H6ClNO2
• Molecular Mass: 159.57034
• Monoisotopic Mass: 159.00870612
• SMILES: n1c(oc(c1C(=O)Cl)C)C
• Canonical SMILES: Cc1oc(c(n1)C(=O)Cl)C
• InChI: InChI=1S/C6H6ClNO2/c1-3-5(6(7)9)8-4(2)10-3/h1-2H3
• InChIKey: XZXCVPKMCPXVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3-oxazole-4-carbonyl chloride
• IUPAC Traditional name: dimethyl-1,3-oxazole-4-carbonyl chloride
• Synonyms: 2,5-Dimethyl-1,3-oxazole-4-carbonyl chloride 97%; 2,5-dimethyl-1,3-oxazole-4-carbonyl chloride

Database IDs

• CAS Number: 197719-27-0
• MDL Number: MFCD04972642
• PubChem SID: 162075857
• PubChem CID: 7018020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81452537
• LogD (pH = 7.4): 0.81452614
• Log P: 0.81452614
• Molar Refractivity: 37.1005 cm^3
• Polarizability: 13.756902 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37.7°C

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 97%