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Cas Database |
| Name |
5-Isoxazolamine,3-(4-nitrophenyl)- |
EINECS | N/A |
| CAS No. | 119162-48-0 | Density | 1.416 g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H7N3O3 | Boiling Point | 468.4 °C at 760 mmHg |
| Molecular Weight | 205.173 | Flash Point | 237.1 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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 |
Article Data | 5 |
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
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