2-(1-chloroethyl)-5-methyl-1,3,4-oxadiazole

• ChemBase ID: 261190
• Molecular Formular: C5H7ClN2O
• Molecular Mass: 146.57488
• Monoisotopic Mass: 146.02469053
• SMILES: c1(nnc(o1)C)C(Cl)C
• Canonical SMILES: Cc1nnc(o1)C(Cl)C
• InChI: InChI=1S/C5H7ClN2O/c1-3(6)5-8-7-4(2)9-5/h3H,1-2H3
• InChIKey: ASRNMDQPYSJEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloroethyl)-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(1-chloroethyl)-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-(1-chloroethyl)-5-methyl-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD09040992
• PubChem SID: 164317100
• PubChem CID: 16767641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30692303
• LogD (pH = 7.4): 0.30692306
• Log P: 0.30692306
• Molar Refractivity: 35.1121 cm^3
• Polarizability: 12.838992 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 95°C
• Hydrophobicity(logP): -0.046

Product Information

• Purity: 95%