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

• ChemBase ID: 267940
• Molecular Formular: C11H10ClNS
• Molecular Mass: 223.7218
• Monoisotopic Mass: 223.02224801
• SMILES: n1c(sc(c1C)CCl)c1ccccc1
• Canonical SMILES: ClCc1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H10ClNS/c1-8-10(7-12)14-11(13-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: SKHCQYBEAZCSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-4-methyl-2-phenyl-1,3-thiazole
• IUPAC Traditional name: 5-(chloromethyl)-4-methyl-2-phenyl-1,3-thiazole
• Synonyms: 5-(chloromethyl)-4-methyl-2-phenyl-1,3-thiazole

Database IDs

• MDL Number: MFCD09694095
• PubChem SID: 164323850
• PubChem CID: 12307250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.507682
• LogD (pH = 7.4): 3.5078583
• Log P: 3.5078604
• Molar Refractivity: 70.6105 cm^3
• Polarizability: 23.789053 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.595

Product Information

• Purity: 95%