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

• ChemBase ID: 59501
• Molecular Formular: C5H6ClNOS
• Molecular Mass: 163.62524
• Monoisotopic Mass: 162.9858625
• SMILES: c1(ncc(s1)CCl)OC
• Canonical SMILES: COc1ncc(s1)CCl
• InChI: InChI=1S/C5H6ClNOS/c1-8-5-7-3-4(2-6)9-5/h3H,2H2,1H3
• InChIKey: YVJUOUDIJOEFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-methoxy-1,3-thiazole
• IUPAC Traditional name: 5-(chloromethyl)-2-methoxy-1,3-thiazole
• Synonyms: 5-(Chloromethyl)-2-methoxythiazole; 5-Chloromethyl-2-methoxythiazole; 5-(Chloromethyl)-2-methoxy-1,3-thiazole

Database IDs

• CAS Number: 937655-07-7
• MDL Number: MFCD09693748
• PubChem SID: 162064264
• PubChem CID: 16494789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8782972
• LogD (pH = 7.4): 1.8782989
• Log P: 1.8782989
• Molar Refractivity: 36.8539 cm^3
• Polarizability: 14.424065 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - C369280

Used in the preparation of thieno-pyrimidine compounds having fungicidal activity.

REFERENCES

• Corson, M., et al.: Tetrahedron, 34, 1641 (1978)