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

• ChemBase ID: 33222
• Molecular Formular: C4H5ClN2O
• Molecular Mass: 132.5483
• Monoisotopic Mass: 132.00904047
• SMILES: n1nc(oc1CCl)C
• Canonical SMILES: Cc1nnc(o1)CCl
• InChI: InChI=1S/C4H5ClN2O/c1-3-6-7-4(2-5)8-3/h2H2,1H3
• InChIKey: KJLQSWULHSLSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3914-42-9
• MDL Number: MFCD06655111
• PubChem SID: 160996529
• PubChem CID: 3826620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.26184124
• LogD (pH = 7.4): -0.26184118
• Log P: -0.26184118
• Molar Refractivity: 30.6182 cm^3
• Polarizability: 11.034428 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 40°C
• Hydrophobicity(logP): -0.725

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%