4-bromo-2-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 63890
• Molecular Formular: C6H8BrNS
• Molecular Mass: 206.10342
• Monoisotopic Mass: 204.95608226
• SMILES: n1c(scc1Br)C(C)C
• Canonical SMILES: CC(c1scc(n1)Br)C
• InChI: InChI=1S/C6H8BrNS/c1-4(2)6-8-5(7)3-9-6/h3-4H,1-2H3
• InChIKey: MIHUGKROHGQVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-bromo-2-isopropyl-1,3-thiazole
• Synonyms: 4-Bromo-2-(prop-2-yl)-1,3-thiazole; 4-Bromo-2-isopropyl-1,3-thiazole; 4-Bromo-2-isopropylthiazole

Database IDs

• CAS Number: 376585-97-6
• MDL Number: MFCD06660118
• PubChem SID: 162029629
• PubChem CID: 2763182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.972874
• LogD (pH = 7.4): 2.9728997
• Log P: 2.9729002
• Molar Refractivity: 43.3735 cm^3
• Polarizability: 16.527813 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%