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

• ChemBase ID: 38076
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(noc(c1)C1CC1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C7H6ClNO2/c8-7(10)5-3-6(11-9-5)4-1-2-4/h3-4H,1-2H2
• InChIKey: WBXZKRXYZLOYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1,2-oxazole-3-carbonyl chloride
• IUPAC Traditional name: 5-cyclopropyl-1,2-oxazole-3-carbonyl chloride
• Synonyms: 5-Cyclopropylisoxazole-3-carbonyl chloride

Database IDs

• MDL Number: MFCD12028421
• PubChem SID: 161001383
• PubChem CID: 25220814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5378847
• LogD (pH = 7.4): 1.5378847
• Log P: 1.5378847
• Molar Refractivity: 40.5858 cm^3
• Polarizability: 14.943209 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