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| CAS No.: | 87376-25-8 |
|---|---|
| Name: | 2-AMINO-4-NITROBENZONITRILE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C7H5N3O2 |
| Molecular Weight: | 163.136 |
| Synonyms: | 2-Amino-4-nitrobenzonitrile; |
| Density: | 1.411 g/cm3 |
| Boiling Point: | 414.122 °C at 760 mmHg |
| Flash Point: | 204.254 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | 3439 |
| PSA: | 95.63000 |
| LogP: | 2.15308 |
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Specification
This chemical is called Benzonitrile, 2-amino-4-nitro-, and its systematic name is 2-amino-4-nitro-benzonitrile. With the molecular formula of C7H5N3O2, its molecular weight is 163.13. The CAS registry number of this chemical is 87376-25-8. Additionally, its product category is Aromatic Nitriles.
Other characteristics of the Benzonitrile, 2-amino-4-nitro- can be summarised as followings: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.377; (4)ACD/LogD (pH 7.4): 1.377; (5)ACD/BCF (pH 5.5): 6.555; (6)ACD/BCF (pH 7.4): 6.555; (7)ACD/KOC (pH 5.5): 133.691; (8)ACD/KOC (pH 7.4): 133.692; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 95.63 Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 40.971 cm3; (15)Molar Volume: 115.64 cm3; (16)Polarizability: 16.242×10-24cm3; (17)Surface Tension: 73.017 dyne/cm; (18)Density: 1.411 g/cm3; (19)Flash Point: 204.254 °C; (20)Enthalpy of Vaporization: 66.701 kJ/mol; (21)Boiling Point: 414.122 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: c1cc(c(cc1N(=O)=O)N)C#N
2.InChI: InChI=1/C7H5N3O2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,9H2
3.InChIKey: WLKYODIBWNIWDK-UHFFFAOYAO