3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole

• ChemBase ID: 72193
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: o1c(nc(n1)CCl)C1CC1
• Canonical SMILES: ClCc1noc(n1)C1CC1
• InChI: InChI=1S/C6H7ClN2O/c7-3-5-8-6(10-9-5)4-1-2-4/h4H,1-3H2
• InChIKey: VIIBOHRJBXNITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole
• Synonyms: 3-(Chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole; 3-(Chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole

Database IDs

• CAS Number: 959237-80-0
• MDL Number: MFCD09864335
• PubChem SID: 162037317
• PubChem CID: 28063997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8060174
• LogD (pH = 7.4): 1.8060174
• Log P: 1.8060174
• Molar Refractivity: 37.8916 cm^3
• Polarizability: 13.951593 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.769

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H7ClN2O

DETAILS

Sigma Aldrich - CBR00147

Other Notes
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Legal Information
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