2,5-dibromo-4-methyl-1,3-thiazole

• ChemBase ID: 64470
• Molecular Formular: C4H3Br2NS
• Molecular Mass: 256.94632
• Monoisotopic Mass: 254.8352941
• SMILES: s1c(nc(c1Br)C)Br
• Canonical SMILES: Brc1sc(c(n1)C)Br
• InChI: InChI=1S/C4H3Br2NS/c1-2-3(5)8-4(6)7-2/h1H3
• InChIKey: PVJMZIKWTNQXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79247-78-2
• MDL Number: MFCD09260910
• PubChem SID: 162030209
• PubChem CID: 22056402

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.762224
• LogD (pH = 7.4): 2.7622244
• Log P: 2.7622244
• Molar Refractivity: 40.2654 cm^3
• Polarizability: 16.205648 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%