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

• ChemBase ID: 277071
• Molecular Formular: C8H12ClNOS
• Molecular Mass: 205.70498
• Monoisotopic Mass: 205.03281269
• SMILES: n1c(scc1CCl)C(OCC)C
• Canonical SMILES: CCOC(c1scc(n1)CCl)C
• InChI: InChI=1S/C8H12ClNOS/c1-3-11-6(2)8-10-7(4-9)5-12-8/h5-6H,3-4H2,1-2H3
• InChIKey: ZSFHOWIYRLZKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16079180
• PubChem SID: 164332981
• PubChem CID: 54594477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1752493
• LogD (pH = 7.4): 2.1752677
• Log P: 2.175268
• Molar Refractivity: 50.7477 cm^3
• Polarizability: 19.883295 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%