dibromo-1,3,4-thiadiazole

• ChemBase ID: 61869
• Molecular Formular: C2Br2N2S
• Molecular Mass: 243.9078
• Monoisotopic Mass: 241.81489301
• SMILES: s1c(nnc1Br)Br
• Canonical SMILES: Brc1nnc(s1)Br
• InChI: InChI=1S/C2Br2N2S/c3-1-5-6-2(4)7-1
• InChIKey: MNHUBBRVPVSVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromo-1,3,4-thiadiazole
• IUPAC Traditional name: dibromo-1,3,4-thiadiazole
• Synonyms: Dibromo-1,3,4-thiadiazole; 2,5-dibromo-1,3,4-thiadiazole

Database IDs

• CAS Number: 55981-29-8
• MDL Number: MFCD00466397
• PubChem SID: 162027608
• PubChem CID: 3092530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8764261
• LogD (pH = 7.4): 1.8764261
• Log P: 1.8764261
• Molar Refractivity: 36.6388 cm^3
• Polarizability: 13.912855 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C; 111 - 113 °C; 111-113°C
• Hydrophobicity(logP): 1.162

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%