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

• ChemBase ID: 26975
• Molecular Formular: C10H7Cl2NS
• Molecular Mass: 244.14028
• Monoisotopic Mass: 242.96762559
• SMILES: n1c(scc1CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1csc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7Cl2NS/c11-5-9-6-14-10(13-9)7-1-3-8(12)4-2-7/h1-4,6H,5H2
• InChIKey: UEJQTBKTWJQBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17969-22-1
• MDL Number: MFCD00047057
• PubChem SID: 160990282
• PubChem CID: 610297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9294603
• LogD (pH = 7.4): 3.9295661
• Log P: 3.9295676
• Molar Refractivity: 70.5175 cm^3
• Polarizability: 23.924385 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.45

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%