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

• ChemBase ID: 53870
• Molecular Formular: C4H4BrNS
• Molecular Mass: 178.05026
• Monoisotopic Mass: 176.92478213
• SMILES: c1c(C)nsc1Br
• Canonical SMILES: Cc1nsc(c1)Br
• InChI: InChI=1S/C4H4BrNS/c1-3-2-4(5)7-6-3/h2H,1H3
• InChIKey: XSVSPKKXQGNHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20493-60-1
• MDL Number: MFCD01318949
• PubChem SID: 162058633
• PubChem CID: 600959

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0087092
• LogD (pH = 7.4): 2.0089746
• Log P: 2.0089781
• Molar Refractivity: 33.3732 cm^3
• Polarizability: 12.940958 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%