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| CAS No.: | 121-92-6 |
|---|---|
| Name: | 3-Nitrobenzoic acid |
| Article Data: | 492 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5NO4 |
| Molecular Weight: | 167.121 |
| Synonyms: | m-Nitrobenzoic acid;3-nitrobenzoic acid;m-nitrobenzoic acid;M-Nitrobenzoic acid 99%;m-Nitrobenzoicacid;benzoic acid, 3-nitro-;3-Nitro Benzoic Acid;Benzoic acid, m-nitro-; |
| EINECS: | 204-508-5 |
| Density: | 1.468 g/cm3 |
| Melting Point: | 139-142 °C |
| Boiling Point: | 340.7 °C at 760 mmHg |
| Flash Point: | 157.5 °C |
| Solubility: | water: <0.01 g/100 mL at 18 °C |
| Appearance: | light yellow crystals |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 22-36/37-33 |
| Safety: | 26-24/25 |
| PSA: | 83.12000 |
| LogP: | 1.81620 |
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| Conditions | Yield |
|---|---|
| With peracetic acid; C23H27INO5 In acetic acid at 30℃; for 48h; | 100% |
| With tetra-N-butylammonium tribromide In acetonitrile at 20℃; for 24h; Irradiation; | 98% |
| With sodium hypochlorite; water at 25℃; for 0.583333h; | 97% |
| Conditions | Yield |
|---|---|
| With barium permanganate In acetonitrile for 5h; Heating; | 100% |
| With potassium bromate; sulfuric acid In acetic acid for 0.25h; Heating; | 99% |
| With selenium(IV) oxide; dihydrogen peroxide In tetrahydrofuran for 5h; Heating; | 99% |
- 41097-40-9, 1567-91-5
3-nitrobenzaldehyde N-[-(3-nitrophenyl)methylidene]hydrazone
- 121-92-6
3-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With poly(diselanediyl-1,2-phenylene); dihydrogen peroxide In tetrahydrofuran for 40h; Heating; | 100% |
| With [bis(acetoxy)iodo]benzene In tetrahydrofuran at 20℃; for 4h; Green chemistry; | 76% |
- 101999-47-7
1-(3-nitrophenyl)-1,2-ethanediol
- 121-92-6
3-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With oxygen; sodium methylate; silver trifluoromethanesulfonate In tetrahydrofuran; methanol at 37℃; under 760.051 Torr; Sealed tube; | 99% |
| With tert.-butylhydroperoxide; potassium tert-butylate In water at 80℃; for 8h; | 76% |
| Conditions | Yield |
|---|---|
| With ammonium nitrate; trifluoroacetic anhydride In chloroform at 25℃; for 2h; | 98% |
| With sulfuric acid; uronium nitrate at 25℃; for 24h; | 97% |
| With Vilsmeier reagent; potassium nitrate In neat (no solvent) at 100℃; under 1500.15 Torr; Reagent/catalyst; Temperature; Microwave irradiation; | 95% |
| Conditions | Yield |
|---|---|
| With poly(diselanediyl-1,2-phenylene); dihydrogen peroxide In tetrahydrofuran for 10h; Heating; | 98% |
- 136322-11-7
3-nitrobenzoic acid benzyl ester
- 108-88-3
toluene
A
- 620-47-3
1-methyl-3-(phenylmethyl)-benzene
B
- 620-83-7
1-methyl-4-(phenylmethyl)benzene
C
- 713-36-0
2-benzyltoluene
D
- 121-92-6
3-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate; water at 80℃; for 2h; regioselective reaction; | A n/a B n/a C n/a D 97% |
| Conditions | Yield |
|---|---|
| With aluminium trichloride; silver bromate In acetonitrile for 0.75h; Heating; | 96% |
| Conditions | Yield |
|---|---|
| With poly(diselanediyl-1,2-phenylene); dihydrogen peroxide In tetrahydrofuran for 42h; Heating; | 96% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; acetonitrile In aq. buffer at 20℃; for 20h; pH=11; Green chemistry; | 96% |
| With 1,9-diperoxynonanedioic acid In acetonitrile at 50℃; for 0.5h; | 83% |
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Chemistry
The Molecular Structure of 3-Nitrobenzoic acid (CAS NO.121-92-6):
Empirical Formula: C7H5NO4
Molecular Weight: 167.1189
IUPAC Name: 3-nitrobenzoic acid
Appearance: light yellow crystals
Nominal Mass: 167 Da
Average Mass: 167.1189 Da
Monoisotopic Mass: 167.021858 Da
Index of Refraction: 1.615
Molar Refractivity: 39.72 cm3
Molar Volume: 113.8 cm3
Surface Tension: 66.4 dyne/cm
Density: 1.468 g/cm3
Flash Point: 157.5 °C
Enthalpy of Vaporization: 61.67 kJ/mol
Boiling Point: 340.7 °C at 760 mmHg
Vapour Pressure: 3.26E-05 mmHg at 25°C
Water Solubility: <0.01 g/100 mL at 18 °C
Stability: Stable. Combustible. Incompatible with strong oxidizing agents
Product Categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Organics;Organic acids;C7;Carbonyl Compounds;Carboxylic Acids
InChI
InChI=1/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
Smiles
c1(cc(ccc1)[N+](=O)[O-])C(O)=O
Synonyms: AI3-09015 ; BRN 0908644 ; Benzoic acid, 3-nitro- ; Benzoic acid, m-nitro- ; CCRIS 2335 ; EINECS 204-508-5 ; HSDB 6028 ; Metanitrobenzoic acid ; m-Nitrobenzenecarboxylic acid ; m-Nitrobenzoic acid ; meta-Nitrobenzoic acid ; Benzoic acid, 3-nitro- ; Benzoic acid, m-nitro-
Uses
3-Nitrobenzoic acid (CAS NO.121-92-6) is mainly used as intermediate for photo-sensitive mateirals and pharmaceuticals.
Toxicity Data With Reference
| 1. | mmo-sat 100 µg/plate | ENMUDM Environmental Mutagenesis. 9 (Suppl 9)(1987),1. | ||
| 2. | dnr-bcs 500 µg/disc | MUREAV Mutation Research. 170 (1986),11. | ||
| 3. | ipr-rat LD50:670 mg/kg | CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 160 (1966),1097. | ||
| 4. | ivn-rat LD50:680 mg/kg | CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 160 (1966),1097. | ||
| 5. | par-rat LD50:1820 mg/kg | CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 160 (1966),1097. | ||
| 6. | ipr-mus LD50:610 mg/kg | CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 160 (1966),1097. | ||
| 7. | ivn-mus LD50:640 mg/kg | CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 160 (1966),1097. | ||
| 8. | par-mus LD50:1290 mg/kg | CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 160 (1966),1097. |
Consensus Reports
Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Safety Profile
Moderately toxic by intraperitoneal, intravenous and parenteral routes. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS.
Hazard Codes : 
Xi
Xn
Risk Statements :
R22: Harmful if swallowed
R36/37: Irritating to eyes and respiratory system
R33: Danger of cumulative effects
Safety Statements :
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S24/25: Avoid contact with skin and eyes
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