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

• ChemBase ID: 256411
• Molecular Formular: C11H9Cl2NOS
• Molecular Mass: 274.16626
• Monoisotopic Mass: 272.97819027
• SMILES: n1c(scc1CCl)COc1ccc(Cl)cc1
• Canonical SMILES: ClCc1csc(n1)COc1ccc(cc1)Cl
• InChI: InChI=1S/C11H9Cl2NOS/c12-5-9-7-16-11(14-9)6-15-10-3-1-8(13)2-4-10/h1-4,7H,5-6H2
• InChIKey: HJYQYWHGWGIXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(4-chlorophenoxymethyl)-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-chlorophenoxymethyl)-1,3-thiazole
• Synonyms: 4-(chloromethyl)-2-[(4-chlorophenoxy)methyl]-1,3-thiazole

Database IDs

• MDL Number: MFCD08691311
• PubChem SID: 164312321
• PubChem CID: 16227581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5447445
• LogD (pH = 7.4): 3.5447652
• Log P: 3.5447655
• Molar Refractivity: 65.8187 cm^3
• Polarizability: 25.812397 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.588

Product Information

• Purity: 95%