5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 77607
• Molecular Formular: C9H6Cl2N2OS
• Molecular Mass: 261.12774
• Monoisotopic Mass: 259.95778918
• SMILES: n1c(oc(n1)Cc1ccc(c(c1)Cl)Cl)S
• Canonical SMILES: Sc1nnc(o1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H6Cl2N2OS/c10-6-2-1-5(3-7(6)11)4-8-12-13-9(15)14-8/h1-3H,4H2,(H,13,15)
• InChIKey: CBYCRFATPPEVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(3,4-Dichlorobenzyl)-1,3,4-oxadiazole-2-thiol 95+%; 5-(3,4-dichlorobenzyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 306936-93-6
• MDL Number: MFCD01313851
• PubChem SID: 162042479
• PubChem CID: 2735970

CALCULATED PROPERTIES

• Acid pKa: 6.130107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.809991
• LogD (pH = 7.4): 1.8348743
• Log P: 2.8976367
• Molar Refractivity: 63.2389 cm^3
• Polarizability: 23.747963 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%