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

• ChemBase ID: 244331
• Molecular Formular: C12H13Cl2NS
• Molecular Mass: 274.20932
• Monoisotopic Mass: 273.01457578
• SMILES: n1c(scc1CCl)c1ccc(cc1)CC.Cl
• Canonical SMILES: CCc1ccc(cc1)c1scc(n1)CCl.Cl
• InChI: InChI=1S/C12H12ClNS.ClH/c1-2-9-3-5-10(6-4-9)12-14-11(7-13)8-15-12;/h3-6,8H,2,7H2,1H3;1H
• InChIKey: SRTIAOKLGSHUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07290507
• PubChem SID: 164300241
• PubChem CID: 15945191

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2833977
• LogD (pH = 7.4): 4.2835116
• Log P: 4.283513
• Molar Refractivity: 75.3549 cm^3
• Polarizability: 25.633917 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 4.174

Product Information

• Purity: 95%
• Salt Data: HCl