4-(bromomethyl)-2-(3-bromophenyl)-1,3-thiazole

• ChemBase ID: 810866
• Molecular Formular: C10H7Br2NS
• Molecular Mass: 333.04228
• Monoisotopic Mass: 330.86659423
• SMILES: s1c(nc(c1)CBr)c1cc(ccc1)Br
• Canonical SMILES: BrCc1csc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C10H7Br2NS/c11-5-9-6-14-10(13-9)7-2-1-3-8(12)4-7/h1-4,6H,5H2
• InChIKey: NNLCSQMBYWJZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-(3-bromophenyl)-1,3-thiazole
• IUPAC Traditional name: 4-(bromomethyl)-2-(3-bromophenyl)-1,3-thiazole
• Synonyms: 4-BROMOMETHYL-2-(3-BROMO-PHENYL)-THIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2796445
• LogD (pH = 7.4): 4.279769
• Log P: 4.279771
• Molar Refractivity: 76.319 cm^3
• Polarizability: 25.85217 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%