CAS No.131825-41-7,3,5-DIMETHYLISOXAZOL-4-YL ISOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	131825-41-7
Name:	3,5-DIMETHYLISOXAZOL-4-YL ISOCYANATE

Formula:	C₆H₆N₂O₂
Molecular Weight:	138.126
Synonyms:	3,5-Dimethylisoxazol-4-ylisocyanate;4-Isocyanato-3,5-dimethylisoxazole;
Density:	1.23g/cm³
Boiling Point:	225.6 °C at 760 mmHg
Flash Point:	90.2 °C
Hazard Symbols:	R20/21/22-36/37/38:;
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	55.46000
LogP:	1.25870

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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