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

• ChemBase ID: 288484
• Molecular Formular: C2BrN3O2S
• Molecular Mass: 210.0093
• Monoisotopic Mass: 208.88945926
• SMILES: O=[N+](c1nnc(Br)s1)[O-]
• Canonical SMILES: [O-][N+](=O)c1nnc(s1)Br
• InChI: InChI=1S/C2BrN3O2S/c3-1-4-5-2(9-1)6(7)8
• InChIKey: MMLSYAVGEQIGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitro-1,3,4-thiadiazole
• IUPAC Traditional name: 2-bromo-5-nitro-1,3,4-thiadiazole
• Synonyms: 2-Bromo-5-nitro-1,3,4-thiadiazole

Database IDs

• CAS Number: 22758-10-7
• PubChem SID: 180674015
• PubChem CID: 12207870

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4365932
• LogD (pH = 7.4): 1.4365932
• Log P: 1.4365932
• Molar Refractivity: 34.8078 cm^3
• Polarizability: 12.828504 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%