CAS No.131052-47-6,3,5-DIMETHYL-4-ISOXAZOLEMETHANAMINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	131052-47-6
Name:	3,5-DIMETHYL-4-ISOXAZOLEMETHANAMINE
Article Data:	3

Formula:	C₆H₁₀N₂O
Molecular Weight:	126.158
Synonyms:	4-Aminomethyl-3,5-dimethylisoxazole;[(3,5-Dimethylisoxazol-4-yl)methyl]amine;
Density:	1.069 g/cm3
Boiling Point:	239.9 ºC at 760 mmHg
Flash Point:	98.9 ºC
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	52.05000
LogP:	1.45040

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Specification

The (3,5-Dimethylisoxazol-4-yl)methylamine, with the CAS registry number 131052-47-6, has the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methanamine. And its product categories are including Aminomethyl's; Oxazoles, Isoxazoles & Benzoxazoles; Oxazole&Isoxazole; Oxazoles, Isoxazoles & Benzoxazoles.

The physical properties of this chemical are as follows: (1)ACD/LogP: -0.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.75; (4)ACD/LogD (pH 7.4): -1.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2.28; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.27 ; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 34.74 cm³; (15)Molar Volume: 117.9 cm³; (16)Polarizability: 13.77 ×10^-24 cm³; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.069 g/cm³; (19)Flash Point: 98.9 °C; (20)Enthalpy of Vaporization: 47.68 kJ/mol; (21)Boiling Point: 239.9 °C at 760 mmHg ; (22)Vapour Pressure: 0.0392 mmHg at 25°C.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=C(C(=NO1)C)CN
(2)InChI: InChI=1S/C6H10N2O/c1-4-6(3-7)5(2)9-8-4/h3,7H2,1-2H3
(3)InChIKey: CXRIJWLNQSZJTG-UHFFFAOYSA-N