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

• ChemBase ID: 142965
• Molecular Formular: C8H5BrN2S
• Molecular Mass: 241.1077
• Monoisotopic Mass: 239.93568117
• SMILES: c1ccc(cc1)c1nnc(s1)Br
• Canonical SMILES: Brc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C8H5BrN2S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: NVQXBSUUWVZRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-phenyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-bromo-5-phenyl-1,3,4-thiadiazole
• Synonyms: 2-bromo-5-phenyl-1,3,4-thiadiazole; 2-Bromo-5-phenyl-1,3,4-thiadiazole; 2-溴-5-苯基-1,3,4-噻二唑

Database IDs

• CAS Number: 53645-95-7
• MDL Number: MFCD08436697
• PubChem SID: 162237191
• PubChem CID: 13104117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.837129
• LogD (pH = 7.4): 2.8371294
• Log P: 2.8371294
• Molar Refractivity: 64.1156 cm^3
• Polarizability: 20.444324 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C
• Hydrophobicity(logP): 2.392

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H5BrN2S

DETAILS

Sigma Aldrich - 711373

Packaging
1 g in glass bottle