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

• ChemBase ID: 286356
• Molecular Formular: C8H3BrCl2N2S
• Molecular Mass: 309.99782
• Monoisotopic Mass: 307.85773647
• SMILES: s1c(nnc1Br)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1nnc(s1)Br
• InChI: InChI=1S/C8H3BrCl2N2S/c9-8-13-12-7(14-8)4-1-5(10)3-6(11)2-4/h1-3H
• InChIKey: MOVIEUVVVKRZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18344977
• PubChem SID: 180671887
• PubChem CID: 63383546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0452185
• LogD (pH = 7.4): 4.0452185
• Log P: 4.0452185
• Molar Refractivity: 73.7252 cm^3
• Polarizability: 24.400478 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.819

Product Information

• Purity: 95%