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2-Methylthiazole-5-carboxylic acid

  • Name 2-Methylthiazole-5-carboxylic acid
  • EINECSN/A
  • CAS No. 40004-69-1
  • Density1.418 g/cm3
  • PSA78.43000
  • LogP1.14970
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC5H5NO2S
  • Boiling Point301.2 °C at 760 mmHg
  • Molecular Weight143.166
  • Flash Point136 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety26-37
  • Risk Codes36/37/39
  • Molecular Structure
    Molecular Structure of 40004-69-1 (2-methyl-1,3-thiazole-5-carboxylic acid)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data17

2-Methylthiazole-5-carboxylic acid Specification

The CAS register number of 2-Methylthiazole-5-carboxylic acid is 40004-69-1. It also can be called as 5-Thiazolecarboxylicacid, 2-methyl- and the IUPAC name about this chemical is 2-methyl-1,3-thiazole-5-carboxylic acid. The molecular formula about this chemical is C5H5NO2S and the molecular weight is 143.16. It belongs to the following product categories which include Thiazole series; Carboxylic Acids; Thiazoles, Isothiazoles & Benzothiazoles; Carboxylic Acids; Thiazoles, Isothiazoles & Benzothiazoles and so on.

Physical properties about 2-Methylthiazole-5-carboxylic acid are: (1)ACD/LogP: 0.78; (2)ACD/LogD (pH 5.5): -1.45; (3)ACD/LogD (pH 7.4): -2.33; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 67.43Å2; (12)Index of Refraction: 1.598; (13)Molar Refractivity: 34.48 cm3; (14)Molar Volume: 100.9 cm3; (15)Polarizability: 13.67x10-24cm3; (16)Surface Tension: 62.9 dyne/cm; (17)Enthalpy of Vaporization: 57.17 kJ/mol; (18)Boiling Point: 301.2 °C at 760 mmHg; (19)Vapour Pressure: 0.000473 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1sc(nc1)C
(2)InChI: InChI=1/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)
(3)InChIKey: QCXCIYPOMMIBHO-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)
(5)Std. InChIKey: QCXCIYPOMMIBHO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 2gm/kg (2000mg/kg)   United States Patent Document. Vol. #4045567,

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