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

• ChemBase ID: 77709
• Molecular Formular: C5H4ClNO2
• Molecular Mass: 145.54376
• Monoisotopic Mass: 144.99305605
• SMILES: o1c(c(nc1)C)C(=O)Cl
• Canonical SMILES: Cc1ncoc1C(=O)Cl
• InChI: InChI=1S/C5H4ClNO2/c1-3-4(5(6)8)9-2-7-3/h2H,1H3
• InChIKey: YPKNOSGIABPXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-oxazole-5-carbonyl chloride
• IUPAC Traditional name: 4-methyl-1,3-oxazole-5-carbonyl chloride
• Synonyms: 4-Methyl-1,3-oxazole-5-carbonyl chloride 97%; 4-Methyloxazole-5-carbonyl chloride

Database IDs

• CAS Number: 62348-24-7
• MDL Number: MFCD06200856
• PubChem SID: 162042580
• PubChem CID: 2795217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15742098
• LogD (pH = 7.4): 0.15742105
• Log P: 0.15742105
• Molar Refractivity: 32.3511 cm^3
• Polarizability: 12.021963 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/12mm

Safety Information

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

Product Information

• Purity: 97%