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

• ChemBase ID: 273159
• Molecular Formular: C4H3Cl3N2O
• Molecular Mass: 201.43842
• Monoisotopic Mass: 199.93109577
• SMILES: c1(nnc(o1)C)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(c1nnc(o1)C)(Cl)Cl
• InChI: InChI=1S/C4H3Cl3N2O/c1-2-8-9-3(10-2)4(5,6)7/h1H3
• InChIKey: DOQORJAFSVBZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838676
• PubChem SID: 164329069
• PubChem CID: 53613685

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.95320344
• Log P: 0.95320344
• Molar Refractivity: 41.3796 cm^3
• Polarizability: 14.978456 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9532034

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 0.841

Product Information

• Purity: 95%