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| CAS No.: | 17823-38-0 |
|---|---|
| Name: | 4-AMINO-2,3,5,6-TETRAFLUOROBENZONITRILE |
| Molecular Structure: | |
|
|
|
| Formula: | C7H2F4N2 |
| Molecular Weight: | 190.1 |
| Synonyms: | 2,3,5,6-Tetrafluoro-4-cyanoaniline;4-Amino-2,3,5,6-tetrafluorobenzonitrile;4-Aminotetrafluorobenzonitrile;4-Cyanotetrafluoroaniline; |
| EINECS: | 241-783-0 |
| Density: | 1.54 g/cm3 |
| Melting Point: | 96-98 °C |
| Boiling Point: | 234.9 °C at 760mmHg |
| Flash Point: | 95.9 °C |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 49.81000 |
| LogP: | 2.27808 |
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Specification
The Benzonitrile,4-amino-2,3,5,6-tetrafluoro- is an organic compound with the molecular formula C7H2F4N2. Its CAS registry number is 17823-38-0. The IUPAC name of this chemical is called 4-Amino-2,3,5,6-tetrafluorobenzonitrile. It belongs to the product categories of C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS registry number is 241-783-0. What's more, the molecular weight of this chemical is 190.1.
Physical properties about Benzonitrile,4-amino-2,3,5,6-tetrafluoro- are: (1)ACD/LogP: 1.80; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.8; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 13.66; (6)ACD/BCF (pH 7.4): 13.66; (7)ACD/KOC (pH 5.5): 226.13; (8)ACD/KOC (pH 7.4): 226.13; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 35.38 cm3; (15)Molar Volume: 122.7 cm3; (16)Polarizability: 14.02×10-24 cm3; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.54 g/cm3; (19)Flash Point: 95.9 °C; (20)Enthalpy of Vaporization: 47.17 kJ/mol; (21)Boiling Point: 234.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0515 mmHg at 25 °C.
Preparation of Benzonitrile,4-amino-2,3,5,6-tetrafluoro-: this chemical can be prepared by pentafluoro-benzonitrile. This reaction needs reagents HN(SiMe3)2, CsF and solvent dimethylformamide at temperature of 100 °C. The reaction time is 5 hours. The yield is 50 %. The reaction equation is as followed:
Uses of Benzonitrile,4-amino-2,3,5,6-tetrafluoro-: it can be used to produce other chemicals. For example, it is used to produce 4-amino-2,3,5,6-tetrafluorobenzaldehyde. The reaction occurs with reagent DIBAL-H and solvent benzene for 10 hours. The yield is 97 %. The reaction equation is as followed:
When you are dealing with this chemical, you should be very careful. This chemical is harmful by inhalation, in contact with skin and if swallowed and may cause damage to health. It is also irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. What's more, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You also should wear suitable gloves and eye/face protection. In addition, it should be stored in a cool, dry and sealing place.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1c(C#N)c(F)c(F)c(N)c1F
(2) InChI: InChI=1/C7H2F4N2/c8-3-2(1-12)4(9)6(11)7(13)5(3)10/h13H2
(3) InChIKey: ZFQKTZQBBRHWPC-UHFFFAOYAO