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

• ChemBase ID: 101743
• Molecular Formular: C10H8Cl3NS
• Molecular Mass: 280.60122
• Monoisotopic Mass: 278.9443033
• SMILES: n1c(scc1CCl)c1cc(Cl)ccc1.Cl
• Canonical SMILES: ClCc1csc(n1)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C10H7Cl2NS.ClH/c11-5-9-6-14-10(13-9)7-2-1-3-8(12)4-7;/h1-4,6H,5H2;1H
• InChIKey: CSXLYGPSLQHDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 690632-83-8
• MDL Number: MFCD05664422
• PubChem SID: 162087611
• PubChem CID: 2794670

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9294677
• LogD (pH = 7.4): 3.9295661
• Log P: 3.9295676
• Molar Refractivity: 70.5175 cm^3
• Polarizability: 23.923746 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%