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Isoxazole,4-isocyanato-3,5-dimethyl-

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  • Name Isoxazole,4-isocyanato-3,5-dimethyl-
  • EINECSN/A
  • CAS No. 131825-41-7
  • Density1.23g/cm3
  • PSA55.46000
  • LogP1.25870
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC6H6N2O2
  • Boiling Point225.6 °C at 760 mmHg
  • Molecular Weight138.126
  • Flash Point90.2 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety26-36/37/39
  • Risk Codes20/21/22-36/37/38
  • Molecular Structure
    Molecular Structure of 131825-41-7 (3,5-DIMETHYLISOXAZOL-4-YL ISOCYANATE)
  • Hazard SymbolsR20/21/22-36/37/38:;
  • SynonymsR20/21/22-36/37/38:;

Isoxazole,4-isocyanato-3,5-dimethyl- Specification

The Isoxazole,4-isocyanato-3,5-dimethyl-, with CAS registry number 131825-41-7, belongs to the following product category: Isocyanate. It has the systematic name of 4-isocyanato-3,5-dimethylisoxazole. Besides this, it is also called 3,5-Dimethylisoxazol-4-yl isocyanate. And the chemical formula of this chemical is C6H6N2O2.

Physical properties of Isoxazole,4-isocyanato-3,5-dimethyl-: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.41; (6)ACD/BCF (pH 7.4): 6.41; (7)ACD/KOC (pH 5.5): 131.53; (8)ACD/KOC (pH 7.4): 131.53; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.46 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 35.62 cm3; (15)Molar Volume: 111.8 cm3; (16)Polarizability: 14.12×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 90.2 °C; (20)Enthalpy of Vaporization: 46.21 kJ/mol; (21)Boiling Point: 225.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0858 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Isoxazole,4-isocyanato-3,5-dimethyl- irritates to eyes, respiratory system and skin. And it is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N/c1c(onc1C)C
(2)InChI: InChI=1/C6H6N2O2/c1-4-6(7-3-9)5(2)10-8-4/h1-2H3
(3)InChIKey: JJQYAGYVYNMYGE-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C6H6N2O2/c1-4-6(7-3-9)5(2)10-8-4/h1-2H3
(5)Std. InChIKey: JJQYAGYVYNMYGE-UHFFFAOYSA-N

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