2-bromo-4-(3,4-dimethylphenyl)-1,3-thiazole

• ChemBase ID: 807447
• Molecular Formular: C11H10BrNS
• Molecular Mass: 268.1728
• Monoisotopic Mass: 266.97173233
• SMILES: s1c(nc(c1)c1cc(c(cc1)C)C)Br
• Canonical SMILES: Brc1scc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C11H10BrNS/c1-7-3-4-9(5-8(7)2)10-6-14-11(12)13-10/h3-6H,1-2H3
• InChIKey: JPUGVJDOGSASJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(3,4-dimethylphenyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(3,4-dimethylphenyl)-1,3-thiazole
• Synonyms: 2-BROMO-4-(3,4-DIMETHYL-PHENYL)-THIAZOLE

Database IDs

• CAS Number: 886367-59-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7560234
• LogD (pH = 7.4): 4.7560244
• Log P: 4.7560244
• Molar Refractivity: 63.7378 cm^3
• Polarizability: 25.369793 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%