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Benzonitrile,4-amino-2,3,5,6-tetrafluoro-

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Name

Benzonitrile,4-amino-2,3,5,6-tetrafluoro-

EINECS 241-783-0
CAS No. 17823-38-0 Density 1.54 g/cm3
PSA 49.81000 LogP 2.27808
Solubility N/A Melting Point 96-98 °C
Formula C7H2F4N2 Boiling Point 234.9 °C at 760mmHg
Molecular Weight 190.1 Flash Point 95.9 °C
Transport Information N/A Appearance N/A
Safety 26-37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 17823-38-0 (4-AMINO-2,3,5,6-TETRAFLUOROBENZONITRILE) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

2,3,5,6-Tetrafluoro-4-cyanoaniline;4-Amino-2,3,5,6-tetrafluorobenzonitrile;4-Aminotetrafluorobenzonitrile;4-Cyanotetrafluoroaniline;

Article Data 16

Benzonitrile,4-amino-2,3,5,6-tetrafluoro- 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:

Benzonitrile,4-amino-2,3,5,6-tetrafluoro- can be prepared by pentafluoro-benzonitrile.

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:

Benzonitrile,4-amino-2,3,5,6-tetrafluoro- can be used to produce 4-amino-2,3,5,6-tetrafluorobenzaldehyde.

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

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