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

• ChemBase ID: 33223
• Molecular Formular: C5H7ClN2O
• Molecular Mass: 146.57488
• Monoisotopic Mass: 146.02469053
• SMILES: n1nc(oc1CCl)CC
• Canonical SMILES: CCc1nnc(o1)CCl
• InChI: InChI=1S/C5H7ClN2O/c1-2-4-7-8-5(3-6)9-4/h2-3H2,1H3
• InChIKey: IBQLBYSHFYJCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3914-45-2
• MDL Number: MFCD08059898
• PubChem SID: 160996530
• PubChem CID: 16227319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43869463
• LogD (pH = 7.4): 0.43869466
• Log P: 0.43869466
• Molar Refractivity: 35.2451 cm^3
• Polarizability: 12.837965 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.196

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%