4-Nitrophthalonitrile is a biochemical compound that may be utilized as a biomaterial or organic/chemical reagent for biomedical research.

Physicochemical Properties

Molecular Formula	C8H3N3O2
Molecular Weight	173.13
Exact Mass	173.022
CAS #	31643-49-9
PubChem CID	97443
Appearance	White to off-white solid powder
Density	1.4±0.1 g/cm3
Boiling Point	389.9±37.0 °C at 760 mmHg
Melting Point	142-144 °C(lit.)
Flash Point	189.6±26.5 °C
Vapour Pressure	0.0±0.9 mmHg at 25°C
Index of Refraction	1.602
LogP	0.39
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	13
Complexity	302
Defined Atom Stereocenter Count	0
SMILES	C1=C(C#N)C(=CC(=C1)[N+](=O)[O-])C#N
InChi Key	NTZMSBAAHBICLE-UHFFFAOYSA-N
InChi Code	InChI=1S/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H
Chemical Name	4-nitrobenzene-1,2-dicarbonitrile
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vitro

utilized as pharmacological bridges. An allosteric enhancer (AE) of A1 adenosine receptor agonist action is benzoylthiophene.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (577.60 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (14.44 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (14.44 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	5.7760 mL	28.8800 mL	57.7601 mL
	5 mM	1.1552 mL	5.7760 mL	11.5520 mL
	10 mM	0.5776 mL	2.8880 mL	5.7760 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.