2-bromo-4-(3,5-difluorophenyl)-1,3-thiazole

• ChemBase ID: 807461
• Molecular Formular: C9H4BrF2NS
• Molecular Mass: 276.1005664
• Monoisotopic Mass: 274.92158857
• SMILES: s1c(nc(c1)c1cc(cc(c1)F)F)Br
• Canonical SMILES: Fc1cc(F)cc(c1)c1csc(n1)Br
• InChI: InChI=1S/C9H4BrF2NS/c10-9-13-8(4-14-9)5-1-6(11)3-7(12)2-5/h1-4H
• InChIKey: OTCAKIVDDIVQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(3,5-difluorophenyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(3,5-difluorophenyl)-1,3-thiazole
• Synonyms: 2-BROMO-4-(3,5-DIFLUOROPHENYL)THIAZOLE

Database IDs

• CAS Number: 886367-95-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0145845
• LogD (pH = 7.4): 4.0145855
• Log P: 4.0145855
• Molar Refractivity: 54.0882 cm^3
• Polarizability: 21.488373 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%