5-Isoxazolamine,3-(4-nitrophenyl)- supplier

Name
3-(4-NITRO-PHENYL)-ISOXAZOL-5-YLAMINE
EINECS
CAS No. 119162-48-0
Article Data5
CAS DataBase
Density 1.416 g/cm³
Solubility
Melting Point
Formula C₉H₇N₃O₃
Boiling Point 468.4 °C at 760 mmHg
Molecular Weight 205.173
Flash Point 237.1 °C
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Hazard Symbols
Synonyms CAS号:119162-48-0分子式:C9H7N3O3分子量:0EINECS号:相关类别:Mol文件:119162-48-0.mol 3-(4-硝基苯基)-5-氨基异_唑性质 3-(4-硝基苯基)-5-氨基异_唑用途与合成方法安全信息 MSDS信息 3-(4-硝基苯基)-5-氨基异_唑上下游产品信息上游原料乙酸乙酯-->甲醇-->乙醚-->二氯甲烷-->三氯甲烷-->溴-->正己烷-->氰化钾-->硫酸羟胺-->对硝基苯乙酮
PSA
LogP

5-Isoxazolamine,3-(4-nitrophenyl)- Specification

The 5-Isoxazolamine,3-(4-nitrophenyl)-, with its CAS registry number 119162-48-0, has the systematic name of 3-(4-nitrophenyl)-1,2-oxazol-5-amine. With its molecular foumula of C₉H₇N₃O₃, it has the IUPAC name of 3-(4-nitrophenyl)-1,2-oxazol-5-amine.

The characteristics of 5-Isoxazolamine,3-(4-nitrophenyl)- are as follows: (1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 75.09 Å²; (7)Index of Refraction: 1.637; (8)Molar Refractivity: 52.01 cm³; (9)Molar Volume: 144.8 cm³; (10)Polarizability: 20.62×10^-24cm³; (11)Surface Tension: 64.2 dyne/cm; (12)Density: 1.416 g/cm³; (13)Flash Point: 237.1 °C; (14)Enthalpy of Vaporization: 73.05 kJ/mol; (15)Boiling Point: 468.4 °C at 760 mmHg; (16)Vapour Pressure: 6.02E-09 mmHg at 25°C; (17)Exact Mass: 205.048741; (18)MonoIsotopic Mass: 205.048741; (19)Topological Polar Surface Area: 97.9; (20)Heavy Atom Count: 15; (21)Complexity: 235; (22)Covalently-Bonded Unit Count: 1; (23)Feature 3D Acceptor Count: 3; (24)Feature 3D Donor Count: 1; (25)Feature 3D Anion Count: 1; (26)Feature 3D Cation Count: 1; (27)Feature 3D Ring Count: 2.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:[O-][N+](=O)c2ccc(c1noc(c1)N)cc2
(2)InChI:InChI=1/C9H7N3O3/c10-9-5-8(11-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,10H2
(3)InChIKey:FBFFBDKIJDJYKM-UHFFFAOYAQ
(4)Std. InChI:InChI=1S/C9H7N3O3/c10-9-5-8(11-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,10H2
(5)Std. InChIKey:FBFFBDKIJDJYKM-UHFFFAOYSA-N

Product Name

3-(4-NITRO-PHENYL)-ISOXAZOL-5-YLAMINE

5-Isoxazolamine,3-(4-nitrophenyl)- Specification

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