5-(chloromethyl)-3-ethoxy-1,2-thiazole

• ChemBase ID: 168332
• Molecular Formular: C6H8ClNOS
• Molecular Mass: 177.65182
• Monoisotopic Mass: 177.00151256
• SMILES: c1c(snc1OCC)CCl
• Canonical SMILES: CCOc1nsc(c1)CCl
• InChI: InChI=1S/C6H8ClNOS/c1-2-9-6-3-5(4-7)10-8-6/h3H,2,4H2,1H3
• InChIKey: VZELAVYQLWGPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-ethoxy-1,2-thiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-ethoxy-1,2-thiazole
• Synonyms: 5-(Chloromethyl)-3-ethoxy-isothiazole; 3-Ethoxy-5-chloromethylisothiazole

Database IDs

• CAS Number: 170953-78-3
• PubChem SID: 162262464
• PubChem CID: 9989791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4561336
• LogD (pH = 7.4): 2.456135
• Log P: 2.456135
• Molar Refractivity: 43.1753 cm^3
• Polarizability: 16.232899 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate
• Apperance: Pale Brown oil

Safety Information

• Storage Condition: Refrigerator