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

• ChemBase ID: 807440
• Molecular Formular: C10H8BrNS
• Molecular Mass: 254.14622
• Monoisotopic Mass: 252.95608226
• SMILES: s1c(nc(c1)c1ccc(cc1)C)Br
• Canonical SMILES: Cc1ccc(cc1)c1csc(n1)Br
• InChI: InChI=1S/C10H8BrNS/c1-7-2-4-8(5-3-7)9-6-13-10(11)12-9/h2-6H,1H3
• InChIKey: GVZVUOXJUMFTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(4-methylphenyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(4-methylphenyl)-1,3-thiazole
• Synonyms: 2-BROMO-4-(4-METHYLPHENYL)THIAZOLE

Database IDs

• CAS Number: 101862-33-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.242602
• LogD (pH = 7.4): 4.242603
• Log P: 4.242603
• Molar Refractivity: 58.6966 cm^3
• Polarizability: 23.614159 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%