5-methyl-1,3-oxazole-4-carbonyl chloride

• ChemBase ID: 90979
• Molecular Formular: C5H4ClNO2
• Molecular Mass: 145.54376
• Monoisotopic Mass: 144.99305605
• SMILES: n1coc(c1C(=O)Cl)C
• Canonical SMILES: Cc1ocnc1C(=O)Cl
• InChI: InChI=1S/C5H4ClNO2/c1-3-4(5(6)8)7-2-9-3/h2H,1H3
• InChIKey: KEZILNYHDBBHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 5-methyl-1,3-oxazole-4-carbonyl chloride
• Synonyms: 5-Methyl-1,3-oxazole-4-carbonyl chloride 95%

Database IDs

• MDL Number: MFCD08056322
• PubChem SID: 162077683
• PubChem CID: 11194412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.69146127
• LogD (pH = 7.4): 0.6914614
• Log P: 0.6914614
• Molar Refractivity: 32.6598 cm^3
• Polarizability: 12.02229 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon