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

• ChemBase ID: 64100
• Molecular Formular: C4H4BrNS
• Molecular Mass: 178.05026
• Monoisotopic Mass: 176.92478213
• SMILES: n1c(scc1C)Br
• Canonical SMILES: Cc1csc(n1)Br
• InChI: InChI=1S/C4H4BrNS/c1-3-2-7-4(5)6-3/h2H,1H3
• InChIKey: KLFWJAAGXUDNIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7238-61-1
• MDL Number: MFCD06660130
• PubChem SID: 162029839
• PubChem CID: 551541

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8274696
• LogD (pH = 7.4): 1.8274758
• Log P: 1.8274759
• Molar Refractivity: 33.4827 cm^3
• Polarizability: 12.97765 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.896

Safety Information

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

Product Information

• Purity: 95%; 95+%; 96%; 98%