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

• ChemBase ID: 257127
• Molecular Formular: C11H10ClNS
• Molecular Mass: 223.7218
• Monoisotopic Mass: 223.02224801
• SMILES: n1c(scc1CCl)Cc1ccccc1
• Canonical SMILES: ClCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C11H10ClNS/c12-7-10-8-14-11(13-10)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: OBQYFPBESLPHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048737
• PubChem SID: 164313037
• PubChem CID: 3015874

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2577605
• LogD (pH = 7.4): 3.2581522
• Log P: 3.258157
• Molar Refractivity: 59.7737 cm^3
• Polarizability: 23.115257 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 3.115

Product Information

• Purity: 95%