2-(chloromethyl)-4-phenyl-1,3-thiazole

• ChemBase ID: 806334
• Molecular Formular: C10H8ClNS
• Molecular Mass: 209.69522
• Monoisotopic Mass: 209.00659794
• SMILES: s1c(nc(c1)c1ccccc1)CCl
• Canonical SMILES: ClCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C10H8ClNS/c11-6-10-12-9(7-13-10)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: AJRPYRKMJVWZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-phenyl-1,3-thiazole
• IUPAC Traditional name: 2-(chloromethyl)-4-phenyl-1,3-thiazole
• Synonyms: 2-(CHLOROMETHYL)-4-PHENYL-1,3-THIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3255045
• LogD (pH = 7.4): 3.3255227
• Log P: 3.325523
• Molar Refractivity: 55.2245 cm^3
• Polarizability: 22.70518 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%