5-ethyl-1,2-oxazole-3-carbonyl chloride

• ChemBase ID: 38075
• Molecular Formular: C6H6ClNO2
• Molecular Mass: 159.57034
• Monoisotopic Mass: 159.00870612
• SMILES: c1(noc(c1)CC)C(=O)Cl
• Canonical SMILES: CCc1onc(c1)C(=O)Cl
• InChI: InChI=1S/C6H6ClNO2/c1-2-4-3-5(6(7)9)8-10-4/h3H,2H2,1H3
• InChIKey: WDGWKCWPCNKPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1,2-oxazole-3-carbonyl chloride
• IUPAC Traditional name: 5-ethyl-1,2-oxazole-3-carbonyl chloride
• Synonyms: 5-Ethylisoxazole-3-carbonyl chloride

Database IDs

• MDL Number: MFCD12028420
• PubChem SID: 161001382
• PubChem CID: 20072741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6366378
• LogD (pH = 7.4): 1.6366378
• Log P: 1.6366378
• Molar Refractivity: 37.9164 cm^3
• Polarizability: 13.829876 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false