2-Hydroxy-5-nitrobenzoic acid - CAS 96-97-9
Catalog: |
BB042021 |
Product Name: |
2-Hydroxy-5-nitrobenzoic acid |
CAS: |
96-97-9 |
Synonyms: |
2-hydroxy-5-nitrobenzoic acid |
IUPAC Name: | 2-hydroxy-5-nitrobenzoic acid |
Description: | 5-Nitrosalicylic Acid is a salicylic acid derivative with anti-inflammatory effect against colitis. |
Molecular Weight: | 183.12 |
Molecular Formula: | C7H5NO5 |
Canonical SMILES: | C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)O |
InChI: | InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11) |
InChI Key: | PPDRLQLKHRZIJC-UHFFFAOYSA-N |
Boiling Point: | 399.1 °C at 760 mmHg |
Melting Point: | 228-230 °C |
Purity: | > 95 % |
Density: | 1.65 g/cm3 |
Appearance: | White solid |
Storage: | Sealed in dry, Room Temperature |
MDL: | MFCD00007338 |
LogP: | 1.52180 |
Vapor Pressure: | 0.00000116 [mmHg] |
GHS Hazard Statement: | H315 (98.21%): 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 |
22882090 | 20120904 | Identification and relative-quantification of glycans by matrix-assisted laser desorption/ionization in-source decay with hydrogen abstraction | Analytical chemistry |
22154834 | 20120201 | Structure-activity relationship of salicylic acid derivatives on inhibition of TNF-α dependent NFκB activity: Implication on anti-inflammatory effect of N-(5-chlorosalicyloyl)phenethylamine against experimental colitis | European journal of medicinal chemistry |
22359327 | 20120201 | Mass spectrometric characterization of phosphorylated peptides using MALDI in-source decay via redox reactions | Journal of mass spectrometry : JMS |
22065123 | 20111001 | Poly[aqua-(μ(3)-2-hy-droxy-5-nitro-benzoato-κO:O:O)rubidium] | Acta crystallographica. Section E, Structure reports online |
21793066 | 20110915 | Specific cleavage at peptide backbone Cα-C and CO-N bonds during matrix-assisted laser desorption/ionization in-source decay mass spectrometry with 5-nitrosalicylic acid as the matrix | Rapid communications in mass spectrometry : RCM |
Complexity: | 223 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 183.01677226 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 183.01677226 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 103 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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