5-(propan-2-yl)-1,2-oxazole-3-carbonyl chloride

• ChemBase ID: 38078
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: c1(noc(c1)C(C)C)C(=O)Cl
• Canonical SMILES: CC(c1onc(c1)C(=O)Cl)C
• InChI: InChI=1S/C7H8ClNO2/c1-4(2)6-3-5(7(8)10)9-11-6/h3-4H,1-2H3
• InChIKey: GZPWGHHYNHDGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1,2-oxazole-3-carbonyl chloride
• IUPAC Traditional name: 5-isopropyl-1,2-oxazole-3-carbonyl chloride
• Synonyms: 5-Isopropylisoxazole-3-carbonyl chloride; 5-isopropyl-3-isoxazolecarbonyl chloride

Database IDs

• CAS Number: 53064-56-5
• MDL Number: MFCD12028422
• PubChem SID: 161001385
• PubChem CID: 25220815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0016105
• LogD (pH = 7.4): 2.0016108
• Log P: 2.0016108
• Molar Refractivity: 42.388 cm^3
• Polarizability: 15.6409645 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

Product Information

• Purity: 97%; 98%