2-Nitrobenzoic acid - CAS 552-16-9
Catalog: |
BB028952 |
Product Name: |
2-Nitrobenzoic acid |
CAS: |
552-16-9 |
Synonyms: |
2-nitrobenzoic acid |
IUPAC Name: | 2-nitrobenzoic acid |
Description: | 2-Nitrobenzoic acid (CAS# 552-16-9) is used as a reagent in the synthesis of several organic compounds including that of novel triazoles and a tetrazole of escitalopram which act as cholinesterase inhibitors. It is also used in the one pot synthesis of 1,4-disubstituted 1,2,3-triazoles. |
Molecular Weight: | 167.12 |
Molecular Formula: | C7H5NO4 |
Canonical SMILES: | C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10) |
InChI Key: | SLAMLWHELXOEJZ-UHFFFAOYSA-N |
Boiling Point: | 340.7 °C at 760 mmHg |
Melting Point: | 141-148 °C |
Density: | 1.58 g/cm3 |
Solubility: | less than 1 mg/mL at 73 °F |
Appearance: | Yellowish white crystals with an intensely sweet taste. |
Storage: | Store at RT. |
MDL: | MFCD00007137 |
LogP: | 1.81620 |
Vapor Pressure: | 0.0000714 [mmHg] |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22904981 | 20120801 | (R,E)-3-(4-Chloro-phen-yl)-1-phenyl-allyl 4-nitro-benzoate | Acta crystallographica. Section E, Structure reports online |
22397726 | 20120307 | Insecticide resistance in the sand fly, Phlebotomus papatasi from Khartoum State, Sudan | Parasites & vectors |
22561630 | 20120301 | Ameliorative effects of Panax quinquefolium on experimentally induced reflux oesophagitis in rats | The Indian journal of medical research |
22325737 | 20120210 | Variations in susceptibility to common insecticides and resistance mechanisms among morphologically identified sibling species of the malaria vector Anopheles subpictus in Sri Lanka | Parasites & vectors |
22292983 | 20120201 | Chemotaxis of Burkholderia sp. strain SJ98 towards chloronitroaromatic compounds that it can metabolise | BMC microbiology |
Complexity: | 198 |
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: | 1.5 |
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