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4-Amino-2,5-difluorobenzonitrile

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Name

4-Amino-2,5-difluorobenzonitrile

EINECS N/A
CAS No. 112279-61-5 Density 1.361 g/cm3
PSA 49.81000 LogP 1.99988
Solubility N/A Melting Point 95 °C
Formula C7H4F2N2 Boiling Point 265.215 °C at 760 mmHg
Molecular Weight 154.119 Flash Point 114.198 °C
Transport Information UN 3439 Appearance N/A
Safety 36/37/39-45 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 112279-61-5 (4-AMINO-2,5-DIFLUOROBENZONITRILE) Hazard Symbols ToxicT; IrritantXi
Synonyms

2,5-Difluoro-4-cyanoaniline;4-Amino-3,6-difluorobenzonitrile;4-Cyano-2,5-difluoroaniline;

Article Data 7

4-Amino-2,5-difluorobenzonitrile Specification

The 4-Amino-2,5-difluorobenzonitrile, with CAS registry number 112279-61-5, belongs to the following product category: Nitrile. Its systematic name and its IUPAC name are the same. which is 4-amino-2,5-difluorobenzonitrile. This chemical should be stored in cool, dry place. And you should ensure good ventilation at the workplace.

Physical properties of 4-Amino-2,5-difluorobenzonitrile: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 1.49; (5)ACD/BCF (pH 5.5): 7.95; (6)ACD/BCF (pH 7.4): 7.95; (7)ACD/KOC (pH 5.5): 153.48; (8)ACD/KOC (pH 7.4): 153.48; (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: 1.533; (14)Molar Refractivity: 35.16 cm3; (15)Molar Volume: 113.2 cm3; (16)Polarizability: 13.93×10-24cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Enthalpy of Vaporization: 50.31 kJ/mol; (19)Vapour Pressure: 0.00928 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,4,5-trifluorobenzonitrile. This reaction will need reagent NH3(liquid).  The reaction time is 4.5 hour(s) with reaction temperature of 60 ℃. The yield is about 100%.

When you are using this chemical, please be cautious about it as the following:
The 4-Amino-2,5-difluorobenzonitrile irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(C#N)c(F)cc1N
(2)InChI: InChI=1/C7H4F2N2/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2H,11H2
(3)InChIKey: LAPGMTOHOQPDGI-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C7H4F2N2/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2H,11H2
(5)Std. InChIKey: LAPGMTOHOQPDGI-UHFFFAOYSA-N

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