2-chloro-5-phenyl-1,3,4-thiadiazole

• ChemBase ID: 253193
• Molecular Formular: C8H5ClN2S
• Molecular Mass: 196.6567
• Monoisotopic Mass: 195.98619685
• SMILES: s1c(nnc1Cl)c1ccccc1
• Canonical SMILES: Clc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C8H5ClN2S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: ASSPGHHANNDMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-phenyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-chloro-5-phenyl-1,3,4-thiadiazole
• Synonyms: 2-chloro-5-phenyl-1,3,4-thiadiazole

Database IDs

• CAS Number: 13373-11-0
• MDL Number: MFCD01109216
• PubChem SID: 164309103
• PubChem CID: 253145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6870763
• LogD (pH = 7.4): 2.6870766
• Log P: 2.6870766
• Molar Refractivity: 61.5167 cm^3
• Polarizability: 19.533651 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%; 98%