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| CAS No.: | 402-14-2 |
|---|---|
| Name: | 3-Amino-4-nitrobenzitrifluoride |
| Molecular Structure: | |
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| Formula: | C7H5F3N2O2 |
| Molecular Weight: | 206.124 |
| Synonyms: | NSC 10324;2-Nitro-5-(trifluoromethyl)aniline;5-Trifluoromethyl-2-nitroaniline;m-Toluidine,a,a,a-trifluoro-6-nitro- (5CI); |
| EINECS: | -0 |
| Density: | 1.503 g/cm3 |
| Melting Point: | 98-100 °C |
| Boiling Point: | 290.5 °C at 760 mmHg |
| Flash Point: | 129.5 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 2811 |
| PSA: | 71.84000 |
| LogP: | 3.30020 |
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Specification
The IUPAC name of 3-Amino-4-nitrobenzitrifluoride is 2-nitro-5-(trifluoromethyl)aniline. With the CAS registry number 402-14-2, it is also named as Benzenamine,2-nitro-5-(trifluoromethyl)-. The product's category is Benzenes. In addition, its molecular formula is C7H5F3N2O2 and molecular weight is 206.12.
The other characteristics of 3-Amino-4-nitrobenzitrifluoride can be summarized as: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 49.06 Å2; (7)Index of Refraction: 1.525; (8)Molar Refractivity: 42.01 cm3; (9)Molar Volume: 137 cm3; (10)Polarizability: 16.65×10-24cm3; (11)Surface Tension: 40.5 dyne/cm; (12)Density: 1.503 g/cm3; (13)Flash Point: 129.5 °C; (14)Melting Point: 98-100 °C; (15)Enthalpy of Vaporization: 52.98 kJ/mol; (16)Boiling Point: 290.5 °C at 760 mmHg; (17)Vapour Pressure: 0.00207 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=[N+]([O-])c1ccc(cc1N)C(F)(F)F
(2)InChI: InChI=1/C7H5F3N2O2/c8-7(9,10)4-1-2-6(12(13)14)5(11)3-4/h1-3H,11H2
(3)InChIKey: AUTLVHYEAAAKNM-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-6(12(13)14)5(11)3-4/h1-3H,11H2
(5)Std. InChIKey: AUTLVHYEAAAKNM-UHFFFAOYSA-N