3-Nitrobenzoic acid - CAS 121-92-6
Catalog: |
BB005299 |
Product Name: |
3-Nitrobenzoic acid |
CAS: |
121-92-6 |
Synonyms: |
Benzoic acid, 3-nitro-; Benzoic acid, m-nitro-; m-Carboxynitrobenzene; m-Nitrobenzenecarboxylic acid; m-Nitrobenzoic acid; NSC 9801 |
IUPAC Name: | 3-nitrobenzoic acid |
Description: | 3-Nitrobenzoic acid (CAS# 121-92-6) is a reagent used in the coupling of allyl acetate to allylic, aliphatic and benzylic alcohols. It is also used as a chemoattractant against Pseudomonas strains. |
Molecular Weight: | 167.12 |
Molecular Formula: | C7H5NO4 |
Canonical SMILES: | C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10) |
InChI Key: | AFPHTEQTJZKQAQ-UHFFFAOYSA-N |
Boiling Point: | 340.7±25.0°C at 760 mmHg |
Melting Point: | 142°C |
Purity: | ≥95% |
Density: | 1.494 g/cm3 |
Solubility: | Soluble in Chloroform (Slightly), Methanol (Slightly), Water |
Appearance: | Slightly Green to Light Yellow Crystals or Powder |
Storage: | Store at 2-8°C |
Decomposition: | When heated to decomposition it emits toxic fumes of /nitrogen oxides |
MDL: | MFCD00007251 |
LogP: | 1.81620 |
Vapor Pressure: | 0.0000371 [mmHg] |
GHS Hazard Statement: | H302 (94.95%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22590377 | 20120501 | N-(3-Nitro-benzo-yl)benzene-sulfonamide | Acta crystallographica. Section E, Structure reports online |
21862395 | 20111101 | Influence of alkaline earth metals on molecular structure of 3-nitrobenzoic acid in comparison with alkali metals effect | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
21739988 | 20110817 | Direct generation of acyclic polypropionate stereopolyads via double diastereo- and enantioselective iridium-catalyzed crotylation of 1,3-diols: beyond stepwise carbonyl addition in polyketide construction | Journal of the American Chemical Society |
22224092 | 20110701 | Synthesis of some new tricyclic 4(3H)-quinazolinone derivatives | Research in pharmaceutical sciences |
21238718 | 20110215 | CdSe quantum dots capped PAMAM dendrimer nanocomposites for sensing nitroaromatic compounds | Talanta |
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: | 1.8 |
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