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3-Fluoro-4-nitrobenzonitrile

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Name

3-Fluoro-4-nitrobenzonitrile

EINECS N/A
CAS No. 218632-01-0 Density 1.41 g/cm3
PSA 69.61000 LogP 2.12878
Solubility N/A Melting Point 72-73°C
Formula C7H3FN2O2 Boiling Point 316.4 °C at 760 mmHg
Molecular Weight 166.111 Flash Point 145.2 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-45 Risk Codes 34
Molecular Structure Molecular Structure of 218632-01-0 (3-Fluoro-4-nitrobenzonitrile) Hazard Symbols IrritantXi
Synonyms

3-Fluoro-4-nitrobenzonitrile;4-Cyano-2-fluoro-1-nitrobenzene;

 

3-Fluoro-4-nitrobenzonitrile Specification

The Benzonitrile,3-fluoro-4-nitro-, with CAS registry number 218632-01-0, has the systematic name of 3-fluoro-4-nitrobenzonitrile. Besides this, it is also called 4-Cyano-2-fluoro-1-nitrobenzene. And the chemical formula of this chemical is C7H3FN2O2.

Physical properties of Benzonitrile,3-fluoro-4-nitro-: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1.98; (6)ACD/BCF (pH 7.4): 1.98; (7)ACD/KOC (pH 5.5): 56.66; (8)ACD/KOC (pH 7.4): 56.66; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 37.46 cm3; (15)Molar Volume: 117 cm3; (16)Polarizability: 14.85×10-24cm3; (17)Surface Tension: 54 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 145.2 °C; (20)Enthalpy of Vaporization: 55.78 kJ/mol; (21)Boiling Point: 316.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000411 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(C#N)cc1F
(2)InChI: InChI=1/C7H3FN2O2/c8-6-3-5(4-9)1-2-7(6)10(11)12/h1-3H
(3)InChIKey: OZXCOGPRBUSXLE-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C7H3FN2O2/c8-6-3-5(4-9)1-2-7(6)10(11)12/h1-3H
(5)Std. InChIKey: OZXCOGPRBUSXLE-UHFFFAOYSA-N

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