Benzocaine EP Impurity E - CAS 62-23-7

Catalog:	BB031472
Product Name:	Benzocaine EP Impurity E
CAS:	62-23-7
Synonyms:	p-Nitrobenzoic acid; 1-Carboxy-4-nitrobenzene

Technical Data

IUPAC Name:	4-nitrobenzoic acid
Description:	One impurity of Tetracaine and Benzocaine.
Molecular Weight:	167.12
Molecular Formula:	C7H5NO4
Canonical SMILES:	C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
InChI Key:	OTLNPYWUJOZPPA-UHFFFAOYSA-N
Boiling Point:	359.1 °C at 760 mmHg
Melting Point:	237-240 °C (lit.)
Flash Point:	396 °F
Purity:	> 95 %
Density:	1.61 g/cm³
Solubility:	less than 1 mg/mL at 79 °F
Appearance:	Off-white to pale yellow solid
Decomposition:	When heat to decomposition it emits toxic fumes of /nitrogen oxides
MDL:	MFCD00007352
LogP:	1.81620
pH:	2.8
Stability:	Stable. Combustible. Incompatible with strong oxidizing agents, cyanides, strong bases.
Vapor Pressure:	0.00000253 [mmHg]

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P304+P312, P304+P340, P305+P351+P338, P312, P330, P337+P313, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
23010269	20121101	Discovery of 4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate (ML221) as a functional antagonist of the apelin (APJ) receptor	Bioorganic & medicinal chemistry letters
22411272	20120901	Cellular distribution of cell cycle-related molecules in the renal tubules of rats treated with renal carcinogens for 28 days: relationship between cell cycle aberration and carcinogenesis	Archives of toxicology
22904879	20120801	Methyl 2-(5,5-dimethyl-1,3,2-dioxa-borinan-2-yl)-4-nitro-benzoate	Acta crystallographica. Section E, Structure reports online
22904981	20120801	(R,E)-3-(4-Chloro-phen-yl)-1-phenyl-allyl 4-nitro-benzoate	Acta crystallographica. Section E, Structure reports online
22495219	20120701	Experimental and DFT theoretical studies of surface enhanced Raman scattering effect on the silver nano arrays modified electrode	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Complexity:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.02185764
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	167.02185764
Rotatable Bond Count:	1
Topological Polar Surface Area:	83.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9