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

• ChemBase ID: 233802
• Molecular Formular: C10H8Cl3NS
• Molecular Mass: 280.60122
• Monoisotopic Mass: 278.9443033
• SMILES: n1c(scc1CCl)c1ccc(cc1)Cl.Cl
• Canonical SMILES: ClCc1csc(n1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C10H7Cl2NS.ClH/c11-5-9-6-14-10(13-9)7-1-3-8(12)4-2-7;/h1-4,6H,5H2;1H
• InChIKey: GABDOISFZGXPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17969-22-1
• MDL Number: MFCD07700944
• PubChem SID: 164289712
• PubChem CID: 42917106

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

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.866

Product Information

• Purity: 95%
• Salt Data: HCl