2-(chloromethyl)-5-phenyl-1,3-thiazole

• ChemBase ID: 241445
• Molecular Formular: C10H8ClNS
• Molecular Mass: 209.69522
• Monoisotopic Mass: 209.00659794
• SMILES: s1c(cnc1CCl)c1ccccc1
• Canonical SMILES: ClCc1ncc(s1)c1ccccc1
• InChI: InChI=1S/C10H8ClNS/c11-6-10-12-7-9(13-10)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: JEJHXSCVDJNWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-phenyl-1,3-thiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-phenyl-1,3-thiazole
• Synonyms: 2-(chloromethyl)-5-phenyl-1,3-thiazole

Database IDs

• MDL Number: MFCD17251360
• PubChem SID: 164297355
• PubChem CID: 46785018

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9362082
• LogD (pH = 7.4): 2.9363763
• Log P: 2.9363785
• Molar Refractivity: 55.3806 cm^3
• Polarizability: 22.713064 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 3.146

Product Information

• Purity: 95%