3-Nitrobenzoic acid 121-92-6

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Product Name: 3-Nitrobenzoic acid Synonyms: RARECHEM AL BO 0229;M-NITROBENZOIC ACID;NITROBENZOIC(3-) ACID;3-NITROPHENYL METHANOIC ACID;3-NITRODRACYLIC ACID;3-NITROBENZOIC ACID;LABOTEST-BB LT00795102;3-nitrobenzoic CAS: 121-92-6 MF: C7H5NO4 MW: 167.12 EINECS: 204-508-5 Product Categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Organics;Organic acids;C7;Carbonyl Compounds;Dyestuff Intermediates;Carboxylic Acids Mol File: 121-92-6.mol 3-Nitrobenzoic acid Chemical Properties Melting point  139-141 °C(lit.) Boiling point  295.67°C (rough estimate) bulk density 700kg/m3 density  1,494 g/cm3 vapor density  5.76 (vs air) vapor pressure  0.005Pa at 25℃ refractive index  1.6280 (estimate) Fp  190 °C storage temp.  no restrictions. solubility  water: soluble3g/L at 25°C form  Crystals or Powder pka 3.47(at 25℃) color  Slightly green to light yellow PH 3 (5g/l, H2O, 20℃)(aqueous suspension) PH Range 3 Water Solubility  <0.01 g/100 mL at 18 ºC Merck  14,6588 BRN  908644 Stability: Stable. Combustible. Incompatible with strong oxidizing agents. InChIKey AFPHTEQTJZKQAQ-UHFFFAOYSA-N LogP 1.1 at 25℃ CAS DataBase Reference 121-92-6(CAS DataBase Reference) NIST Chemistry Reference Benzoic acid, 3-nitro-(121-92-6) EPA Substance Registry System m-Nitrobenzoic acid (121-92-6) Safety Information Hazard Codes  Xn,Xi Risk Statements  22-36/37-33-36/37/38 Safety Statements  26-24/25 WGK Germany  3 RTECS  DH5000000 Autoignition Temperature 490 °C Hazard Note  Irritant TSCA  Yes HS Code  29163900 Hazardous Substances Data 121-92-6(Hazardous Substances Data) MSDS Information 3-Nitrobenzoic acid Usage And Synthesis Chemical Properties White or light yellow monoclinic leaf-like crystal. Soluble in acetone, chloroform, ethanol and ether, slightly soluble in benzene, water, carbon disulfide and petroleum ether, more soluble in hot water. It smells like almonds. 3-nitrobenzoic acid is quite a strong acid, it is soluble in a relatively weak base. It is about ten times more acidic than benzoic acid.The conjugate base of benzoic acid is stabilised by the presence of the electron withdrawing nitro group which explains its increased acidity in comparison to unsubstituted benzoic acid. Uses 3-Nitrobenzoic acid was used to investigated the role of ozone as additional decomposition or finishing reagent in the degradation of o-, m- and p-nitobenzoic acids Application 3-Nitrobenzoic acid is an intermediate of photosensitive materials, functional pigments and drugs. In the pharmaceutical industry, it is used to produce bile acid, acetic acid and so on. m-nitrobenzoic acid 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. Preparation 3-Nitrobenzoic acid is prepared by nitrating benzoic acid at low temperature. Approximately 20% of the 2-nitro isomer and 1.5% of the 4-nitro isomer are co-produced. The 3-nitrobenzoic acid can be purified by recrystallization of the sodium salt. The oxidation of 3-nitrobenzaldehyde, prepared by the controlled oxidation of benzaldehyde, gives a higher yield. Synthesis Reference(s) Organic Syntheses, Coll. Vol. 1, p. 391, 1941 The Journal of Organic Chemistry, 46, p. 3056, 1981 DOI: 10.1021/jo00328a013 General Description Off white to yellowish-white crystals. Bitter taste. Melts in hot water. Air & Water Reactions Insoluble in water. Reactivity Profile 3-Nitrobenzoic acid is incompatible with strong oxidizers. 3-Nitrobenzoic acid is also incompatible with strong bases. 3-Nitrobenzoic acid may react with cyanides. Fire Hazard Flash point data for 3-Nitrobenzoic acid are not available but 3-Nitrobenzoic acid is probably combustible. Flammability and Explosibility Non flammable Purification Methods Crystallise the acid from *benzene, H2O, EtOH (charcoal), glacial acetic acid or MeOH/H2O. Dry and store it in a vacuum desiccator. The amide has m 143o (from H2O or *C6H6). [Beilstein 9 III 1489, 9 IV 1055.] 3-Nitrobenzoic acid Preparation Products And Raw materials Raw materials Benzoic acid-->3-Nitrotoluene-->Methyl benzoate Preparation Products 3-Aminobenzoic acid-->2,5-BIS(3-NITROPHENYL)-1,3,4-OXADIAZOLE-->m-Nitrobenzoyl chloride-->2,3-Dihydro-3-(MethoxyphenylMethylene)-2-oxo-1H-indole-6-carboxylic acid Methyl ester-->3-(Dimethylamino)benzoic acid-->4,4'-Dinitrodiphenic acid-->3-AMINOBENZOYLMETHYLAMIDE-->3-NITROBENZHYDRAZIDE-->3-Nitropropiophenone-->Methyl 3-amino-5-bromobenzoate-->4-Iodo-3-nitrobenzoic acid-->3-Nitrobenzyl alcohol-->N-(2-methylphenyl)-3-nitrobenzamide

First aid measures

General advice Consult a physician. Show this material safety data sheet to the doctor in attendance. If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Wash off with soap and plenty of water. Consult a physician. In case of eye contact Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

Firefighting measures

Suitable extinguishing media Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Special hazards arising from the substance or mixture Carbon oxides Nitrogen oxides (NOx) Advice for firefighters Wear self-contained breathing apparatus for firefighting if necessary.



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