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

• ChemBase ID: 810862
• Molecular Formular: C10H7BrClNS
• Molecular Mass: 288.59128
• Monoisotopic Mass: 286.91710991
• SMILES: s1c(nc(c1)CBr)c1cc(ccc1)Cl
• Canonical SMILES: BrCc1csc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H7BrClNS/c11-5-9-6-14-10(13-9)7-2-1-3-8(12)4-7/h1-4,6H,5H2
• InChIKey: KDHVONRMVUIAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1149387
• LogD (pH = 7.4): 4.1150613
• Log P: 4.1150627
• Molar Refractivity: 73.501 cm^3
• Polarizability: 24.816584 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%