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

• ChemBase ID: 253039
• Molecular Formular: C11H10Cl3NOS
• Molecular Mass: 310.6272
• Monoisotopic Mass: 308.95486799
• SMILES: n1c(scc1CCl)COc1ccc(Cl)cc1.Cl
• Canonical SMILES: ClCc1csc(n1)COc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C11H9Cl2NOS.ClH/c12-5-9-7-16-11(14-9)6-15-10-3-1-8(13)2-4-10;/h1-4,7H,5-6H2;1H
• InChIKey: UMNROKFGWXWZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692034
• PubChem SID: 164308949
• PubChem CID: 43810454

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

• Hydrophobicity(logP): 3.588

Product Information

• Purity: 95%
• Salt Data: HCl