(2-chloro-1,3-thiazol-5-yl)methyl acetate

• ChemBase ID: 42123
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: c1(ncc(s1)COC(=O)C)Cl
• Canonical SMILES: CC(=O)OCc1cnc(s1)Cl
• InChI: InChI=1S/C6H6ClNO2S/c1-4(9)10-3-5-2-8-6(7)11-5/h2H,3H2,1H3
• InChIKey: LDSPIMTWTUAJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-1,3-thiazol-5-yl)methyl acetate
• IUPAC Traditional name: (2-chloro-1,3-thiazol-5-yl)methyl acetate
• Synonyms: (2-Chloro-1,3-thiazol-5-yl)methyl acetate

Database IDs

• CAS Number: 339018-65-4
• MDL Number: MFCD01443869
• PubChem SID: 162046886
• PubChem CID: 2764281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3522656
• LogD (pH = 7.4): 1.352268
• Log P: 1.352268
• Molar Refractivity: 42.0438 cm^3
• Polarizability: 16.557867 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75 - 80 °C @ 1mm Hg; 75-80°C/1mm

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%