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

• ChemBase ID: 26949
• Molecular Formular: C10H7Cl2NS
• Molecular Mass: 244.14028
• Monoisotopic Mass: 242.96762559
• SMILES: c1(nc(cs1)CCl)c1c(Cl)cccc1
• Canonical SMILES: ClCc1csc(n1)c1ccccc1Cl
• InChI: InChI=1S/C10H7Cl2NS/c11-5-7-6-14-10(13-7)8-3-1-2-4-9(8)12/h1-4,6H,5H2
• InChIKey: SORQUIQQZNHWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588676-51-1
• MDL Number: MFCD03423388
• PubChem SID: 160990256
• PubChem CID: 2063595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9295013
• LogD (pH = 7.4): 3.9295666
• Log P: 3.9295676
• Molar Refractivity: 70.5175 cm^3
• Polarizability: 23.93986 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 3.616

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%