2-bromo-5-(4-chlorophenyl)-1,3,4-thiadiazole

• ChemBase ID: 286189
• Molecular Formular: C8H4BrClN2S
• Molecular Mass: 275.55276
• Monoisotopic Mass: 273.89670882
• SMILES: s1c(nnc1Br)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnc(s1)Br
• InChI: InChI=1S/C8H4BrClN2S/c9-8-12-11-7(13-8)5-1-3-6(10)4-2-5/h1-4H
• InChIKey: BCYOCBCOIDTQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(4-chlorophenyl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-bromo-5-(4-chlorophenyl)-1,3,4-thiadiazole
• Synonyms: 2-bromo-5-(4-chlorophenyl)-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD18344983
• PubChem SID: 180671720
• PubChem CID: 21853298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4411738
• LogD (pH = 7.4): 3.441174
• Log P: 3.441174
• Molar Refractivity: 68.9204 cm^3
• Polarizability: 22.41552 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.106

Product Information

• Purity: 95%