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CAS No.: | 13519-90-9 |
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Name: | 4-Fluoroisophthalonitrile |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H3FN2 |
Molecular Weight: | 146.124 |
Synonyms: | Isophthalonitrile,4-fluoro- (8CI);4-Fluoroisophthalonitrile; |
Density: | 1.27 g/cm3 |
Boiling Point: | 241.9 °C at 760 mmHg |
Flash Point: | 100.1 °C |
PSA: | 47.58000 |
LogP: | 1.56906 |
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The 4-Fluoroisophthalonitrile is an organic compound with the formula C8H3FN2. The IUPAC name of this chemical is 4-fluorobenzene-1,3-dicarbonitrile. With the CAS registry number 13519-90-9, it is also named as 5-Cyano-2-Fluorobenzonitrile.
Physical properties about 4-Fluoroisophthalonitrile are: (1)ACD/LogP: 0.67; (2)#H bond acceptors: 2; (3)Polar Surface Area: 47.58 Å2; (4)Index of Refraction: 1.538; (5)Molar Refractivity: 36 cm3; (6)Molar Volume: 114.9 cm3; (7)Polarizability: 14.27×10-24cm3; (8)Surface Tension: 51.5 dyne/cm; (9)Density: 1.27 g/cm3; (10)Flash Point: 100.1 °C; (11)Enthalpy of Vaporization: 47.89 kJ/mol; (12)Boiling Point: 241.9 °C at 760 mmHg; (13)Vapour Pressure: 0.0349 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(C#N)ccc1F
(2)InChI: InChI=1/C8H3FN2/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3H
(3)InChIKey: FVEDLRVIWHFCBB-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C8H3FN2/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3H
(5)Std. InChIKey: FVEDLRVIWHFCBB-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 178mg/kg (178mg/kg) | Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978. |