5-bromo-2-methyl-1,3-thiazole

• ChemBase ID: 64865
• Molecular Formular: C4H4BrNS
• Molecular Mass: 178.05026
• Monoisotopic Mass: 176.92478213
• SMILES: s1c(cnc1C)Br
• Canonical SMILES: Brc1cnc(s1)C
• InChI: InChI=1S/C4H4BrNS/c1-3-6-2-4(5)7-3/h2H,1H3
• InChIKey: HMVGGGOWCWNMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-1,3-thiazole
• IUPAC Traditional name: 5-bromo-2-methyl-1,3-thiazole
• Synonyms: 5-Bromo-2-methylthiazole; 5-Bromo-2-methyl-1,3-thiazole

Database IDs

• CAS Number: 57268-16-3
• MDL Number: MFCD09879074
• PubChem SID: 162030604
• PubChem CID: 13228663

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6894535
• LogD (pH = 7.4): 1.6898469
• Log P: 1.6898519
• Molar Refractivity: 32.4898 cm^3
• Polarizability: 12.9331875 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%; 98%