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

• ChemBase ID: 24773
• Molecular Formular: C3H3BrN2S
• Molecular Mass: 179.03832
• Monoisotopic Mass: 177.92003111
• SMILES: s1c(nnc1C)Br
• Canonical SMILES: Cc1nnc(s1)Br
• InChI: InChI=1S/C3H3BrN2S/c1-2-5-6-3(4)7-2/h1H3
• InChIKey: NSMKWTGDPQHTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54044-79-0
• MDL Number: MFCD00518965
• PubChem SID: 160988080
• PubChem CID: 7171904

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.935423
• LogD (pH = 7.4): 0.93542373
• Log P: 0.93542373
• Molar Refractivity: 33.4547 cm^3
• Polarizability: 12.259626 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110 °C; 105-110°C; 106 - 108°C
• Hydrophobicity(logP): 0.793

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C3H3N2BrS

DETAILS

Sigma Aldrich - 711381

Packaging
5 g in glass bottle