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| CAS No.: | 78056-39-0 |
|---|---|
| Name: | 4,5-DIFLUORO-2-NITROANILINE |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C6H4F2N2O2 |
| Molecular Weight: | 174.107 |
| Synonyms: | 2-Nitro-4,5-difluoroaniline;3,4-Difluoro-6-nitroaniline;4,5-Difluoro-2-nitrophenylamine;NSC 402976; |
| Density: | 1.555 g/cm3 |
| Melting Point: | 107-108 °C(lit.) |
| Boiling Point: | 308.115 °C at 760 mmHg |
| Flash Point: | 140.143 °C |
| Appearance: | Golden to orange crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| Transport Information: | UN 2811 |
| PSA: | 71.84000 |
| LogP: | 2.55960 |
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Specification
The 4,5-Difluoro-2-nitroaniline, with the CAS registry number 78056-39-0, is also called 4,5-difluoro-2-nitrophenylamine. And the molecular formula of this chemical is C6H4F2N2O2. It is a kind of golden to orange crystalline powder, and belongs to the following product categories: Aniline; Miscellaneous; Anilines, Amides & Amines; Fluorine Compounds; Nitro Compounds; Amines; C2 to C6; Nitrogen Compounds.
The physical properties of 4,5-Difluoro-2-nitroaniline are as following: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.898; (4)ACD/LogD (pH 7.4): 1.898; (5)ACD/BCF (pH 5.5): 16.307; (6)ACD/BCF (pH 7.4): 16.307; (7)ACD/KOC (pH 5.5): 256.708; (8)ACD/KOC (pH 7.4): 256.708; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 71.84 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 37.022 cm3; (15)Molar Volume: 111.975 cm3; (16)Polarizability: 14.677×10-24cm3; (17)Surface Tension: 53.503 dyne/cm; (18)Density: 1.555 g/cm3; (19)Flash Point: 140.143 °C; (20)Enthalpy of Vaporization: 54.877 kJ/mol; (21)Boiling Point: 308.115 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
Uses of 4,5-Difluoro-2-nitroaniline: It can react with methanol to produce 4-Fluoro-5-methoxy-2-nitroaniline. This reaction will need reagent sodium metal. The reaction time is 3 hours with heating, and the yield is about 57%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, in case of contacting with eyes, you had better rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(c(cc(c1F)F)N(=O)=O)N
(2)InChI: InChI=1/C6H4F2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
(3)InChIKey: WDMCABATCGQAKK-UHFFFAOYAM