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

• ChemBase ID: 92112
• Molecular Formular: C4H4BrNS
• Molecular Mass: 178.05026
• Monoisotopic Mass: 176.92478213
• SMILES: n1c(scc1Br)C
• Canonical SMILES: Brc1csc(n1)C
• InChI: InChI=1S/C4H4BrNS/c1-3-6-4(5)2-7-3/h2H,1H3
• InChIKey: LYRXILTUZBBMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-bromo-2-methyl-1,3-thiazole
• Synonyms: 4-Bromo-2-methylthiazole; 4-Bromo-2-methyl-1,3-thiazole

Database IDs

• CAS Number: 298694-30-1
• MDL Number: MFCD06409945
• PubChem SID: 162078810
• PubChem CID: 2763186

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7293348
• LogD (pH = 7.4): 1.7293774
• Log P: 1.729378
• Molar Refractivity: 34.1721 cm^3
• Polarizability: 12.94885 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%