4-Chloro-3-nitrobenzoic acid is orally active and can affect the synthetic activity of liver proteins and the activities of urokinase and histidine kinase.

Physicochemical Properties

Molecular Formula	C7H4CLNO4
Molecular Weight	201.56
CAS #	96-99-1
PubChem CID	7320
Appearance	White to off-white solid powder
Density	1.6±0.1 g/cm3
Boiling Point	371.6±27.0 °C at 760 mmHg
Melting Point	180-183 °C(lit.)
Flash Point	178.5±23.7 °C
Vapour Pressure	0.0±0.9 mmHg at 25°C
Index of Refraction	1.628
LogP	2.37
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	13
Complexity	227
Defined Atom Stereocenter Count	0
SMILES	O=C(C1C=C([N+](=O)[O-])C(Cl)=CC=1)O
Synonyms	3-Nitro-4-chlorobenzoic acid
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

References

[1]. The mechanism of bending in co-crystals of caffeine and 4-chloro-3-nitrobenzoic acid. Nat Commun. 2021 Oct 20;12(1):5983. [2]. Otsenka gepatotoksicheskogo deĭstviia nekotorykh khlor- nitroproizvodnykh benzoĭnoĭ kisloty Evaluation of the hepatotoxic activity of several chlor-nitro derivatives of benzoic acid. Vopr Med Khim. 1983 Nov-Dec;29(6):113-7. Russian.

Solubility Data

Solubility (In Vitro)

DMSO : ~200 mg/mL (~992.26 mM; with ultrasonication)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 5 mg/mL (24.81 mM)(saturation unknown) in 10% DMSO 90% (20% SBE-β-CD in 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 50.0 mg/mL clear DMSO stock solution and add it to 900 μL of 20% SBE-β-CD saline solution and mix well. 2 g SBE-β-CD (sulfobutyl ether β-cyclodextrin) powder is diluted to 10 mL of saline and completely dissolved until clear and transparent. Solubility in Formulation 2: ≥ 5 mg/mL (24.81 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 50.0 mg/mL clear DMSO stock solution and add it to 900 μL corn oil and mix well.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	4.9613 mL	24.8065 mL	49.6130 mL
	5 mM	0.9923 mL	4.9613 mL	9.9226 mL
	10 mM	0.4961 mL	2.4807 mL	4.9613 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.