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5-Bromo-2-nitro-benzonitrile

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Name

5-Bromo-2-nitro-benzonitrile

EINECS N/A
CAS No. 89642-50-2 Density 1.81 g/cm3
PSA 69.61000 LogP 2.75218
Solubility N/A Melting Point 117-119℃ (ethanol )
Formula C7H3BrN2O2 Boiling Point 328.6 °C at 760 mmHg
Molecular Weight 227.017 Flash Point 152.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 89642-50-2 (5-BROMO-2-NITROBENZONITRILE) Hazard Symbols N/A
Synonyms

4-Bromo-2-cyanonitrobenzene;2-nitro-5-broMobenzonitrile;NSC 263787

 

5-Bromo-2-nitro-benzonitrile Specification

The 5-Bromo-2-nitro-benzonitrile is an organic compound with the formula C7H3BrN2O2. With the CAS registry number 89642-50-2, the IUPAC name of this chemical is 5-bromo-2-nitrobenzonitrile.

Physical properties about 5-Bromo-2-nitro-benzonitrile are: (1)ACD/LogP: 1.65; (2)#H bond acceptors: 4; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 69.61 Å2; (5)Index of Refraction: 1.638; (6)Molar Refractivity: 45.07 cm3; (7)Molar Volume: 125.3 cm3; (8)Polarizability: 17.86×10-24cm3; (9)Surface Tension: 69 dyne/cm; (10)Density: 1.81 g/cm3; (11)Flash Point: 152.5 °C; (12)Enthalpy of Vaporization: 57.1 kJ/mol; (13)Boiling Point: 328.6 °C at 760 mmHg; (14)Vapour Pressure: 0.000187 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(C#N)cc(Br)cc1
(2)InChI: InChI=1/C7H3BrN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H
(3)InChIKey: LCNNOEPOXHHUQG-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C7H3BrN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H
(5)Std. InChIKey: LCNNOEPOXHHUQG-UHFFFAOYSA-N

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