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

• ChemBase ID: 807444
• Molecular Formular: C12H12BrNS
• Molecular Mass: 282.19938
• Monoisotopic Mass: 280.98738239
• SMILES: s1c(nc(c1)c1ccc(cc1)C(C)C)Br
• Canonical SMILES: CC(c1ccc(cc1)c1csc(n1)Br)C
• InChI: InChI=1S/C12H12BrNS/c1-8(2)9-3-5-10(6-4-9)11-7-15-12(13)14-11/h3-8H,1-2H3
• InChIKey: OTQVGOQSOZQESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-[4-(propan-2-yl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(4-isopropylphenyl)-1,3-thiazole
• Synonyms: 2-BROMO-4-(4-ISOPROPYL-PHENYL)-THIAZOLE

Database IDs

• CAS Number: 886367-54-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9741898
• LogD (pH = 7.4): 4.9741907
• Log P: 4.9741907
• Molar Refractivity: 67.8462 cm^3
• Polarizability: 27.274755 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%