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5-Isothiazolecarboxylicacid,3-methyl-

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  • Name 5-Isothiazolecarboxylicacid,3-methyl-
  • EINECSN/A
  • CAS No. 66975-83-5
  • Density1.418 g/cm3
  • PSA78.43000
  • LogP1.14970
  • SolubilityN/A
  • Melting Point206 °C (decomp)
  • FormulaC5H5NO2S
  • Boiling Point187.8 °C at 760 mmHg
  • Molecular Weight143.166
  • Flash Point67.4 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 66975-83-5 (3-Methylisothiazole-5-carboxylic acid)
  • Hazard SymbolsN/A
  • SynonymsN/A

5-Isothiazolecarboxylicacid,3-methyl- Specification

The CAS registry number of 5-Isothiazolecarboxylicacid,3-methyl- is 66975-83-5. The IUPAC name is 3-methyl-1,2-thiazole-5-carboxylic acid. In addition, the formula is C5H5NO2S and the molecular weight is 143.1637. It should be stored in a cool environment.

Physical properties about 5-Isothiazolecarboxylicacid,3-methyl- are: (1)ACD/LogP: 0.95; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 67.43 Å2; (11)Index of Refraction: 1.598; (12)Molar Refractivity: 34.48 cm3; (13)Molar Volume: 100.9 cm3; (14)Polarizability: 13.67 ×10-24cm3; (15)Surface Tension: 62.9 dyne/cm; (16)Density: 1.418 g/cm3; (17)Flash Point: 67.4 °C; (18)Enthalpy of Vaporization: 44.83 kJ/mol; (19)Boiling Point: 187.8 °C at 760 mmHg; (20)Vapour Pressure: 0.395 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1snc(c1)C
(2)InChI: InChI=1/C5H5NO2S/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8)
(3)InChIKey: YANZAAFELHVNQZ-UHFFFAOYAN

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