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| CAS No.: | 552-16-9 |
|---|---|
| Name: | 2-Nitrobenzoic acid |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5 N O4 |
| Molecular Weight: | 167.121 |
| Synonyms: | Benzoicacid, o-nitro- (8CI); 2-Nitrobenzoic acid; NSC 9576; o-Carboxynitrobenzene;o-Nitrobenzoic acid |
| EINECS: | 209-004-9 |
| Density: | 1.468g/cm3 |
| Melting Point: | 141-148 ºC |
| Boiling Point: | 340.7°Cat760mmHg |
| Flash Point: | 157.5°C |
| Solubility: | 6.8 g/L |
| Appearance: | off-white powder |
| Hazard Symbols: |
|
| Risk Codes: | R22;R36/37/38;R68 |
| Safety: | Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS. |
| PSA: | 83.12000 |
| LogP: | 1.81620 |
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2-nitrobenzaldehyde oxime
- 552-16-9
ortho-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With poly(diselanediyl-1,2-phenylene); dihydrogen peroxide In tetrahydrofuran for 63h; Heating; | 100% |
| With zinc dichromate(VI) In dichloromethane for 3.5h; Ambient temperature; | 90% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-nitro-benzaldehyde With potassium permanganate; disodium hydrogenphosphate In methanol; water at 25℃; Continuous flow conditions; Sonication; Stage #2: With hydrogenchloride; sodium thiosulfate; sodium chloride In methanol; water; ethyl acetate Stage #3: With hydrogenchloride; sodium thiosulfate; sodium chloride In methanol; water; ethyl acetate | 98% |
| With C54H24F15N5Pd; oxygen In dichloromethane; acetonitrile at 20℃; Catalytic behavior; Reagent/catalyst; Solvent; Irradiation; | 98% |
| With potassium bromate In acetic acid for 0.25h; Heating; | 95% |
- 15121-85-4
1,3-dihydroxy-2-(2-nitrophenyl)propane
- 552-16-9
ortho-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With jones reagent In acetone for 6h; Ambient temperature; addition at 0 deg C; | 96% |
- 58809-90-8
4-methyl-N'-(2-nitrobenzylidene)-benzenesulfonohydrazide
- 552-16-9
ortho-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With poly(diselanediyl-1,2-phenylene); dihydrogen peroxide In tetrahydrofuran for 8h; Heating; | 96% |
| Conditions | Yield |
|---|---|
| With ruthenium trichloride; sodium hypochlorite; tetrabutylammomium bromide In 1,2-dichloro-ethane at 25℃; for 2h; Rate constant; pH 9; | 95% |
| With ruthenium trichloride; sodium hypochlorite; tetrabutylammomium bromide In 1,2-dichloro-ethane at 25℃; for 2h; | 95% |
| With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; trichloroisocyanuric acid; sodium bromide at 40℃; for 12h; Temperature; | 94.2% |
| Conditions | Yield |
|---|---|
| With tetra-N-butylammonium tribromide In acetonitrile at 20℃; for 15h; Irradiation; | 95% |
| With dihydrogen peroxide; methyltrioctylammonium tetrakis(oxodiperoxotungsto)phosphate at 90℃; for 9h; | 91% |
| With 2,2,6,6-tetramethyl-piperidine-N-oxyl; trichloroisocyanuric acid; sodium hydrogencarbonate; sodium bromide In water; acetone at 20℃; for 6h; | 90% |
| Conditions | Yield |
|---|---|
| With water; hydrogen bromide; acetic acid for 24h; Reflux; | 95% |
| With phosphate buffer at 30℃; for 96h; rhodococcus rhodocrous AJ270, pH 7.0; | 86% |
| With potassium phosphate buffer at 30℃; for 90h; Rhodococcus sp. AJ270 cells; | 85.7% |
| Conditions | Yield |
|---|---|
| With iron(III) sulfate; water In toluene at 110℃; for 4h; Ionic liquid; | 95% |
| With sodium; diphenyldisulfane In 1-methyl-pyrrolidin-2-one at 90℃; for 0.25h; | 70% |
| With potassium carbonate; thiophenol In 1-methyl-pyrrolidin-2-one at 190℃; for 0.166667h; Substitution; | 65% |
- 552-16-9
ortho-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-ethyl-3-nitrophenol With 2-propoxyethanol at 35℃; for 0.833333h; Stage #2: With triphenylphosphine for 1.5h; Temperature; | 95% |
| Conditions | Yield |
|---|---|
| With poly(diselanediyl-1,2-phenylene); dihydrogen peroxide In tetrahydrofuran for 86h; Heating; | 93% |
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Chemistry
Molecule structure of 2-Nitrobenzoic Acid (CAS NO.552-16-9) :
IUPAC Name: 2-nitrobenzoic acid
Molecular Weight: 167.1189 g/mol
Molecular Formula: C7H5NO4
Density: 1.468 g/cm3
Melting Point: 147.5 deg C
Boiling Point: 340.7 °C at 760 mmHg
Flash Point: 157.5 °C
Appreance: off-white powder
Storage temp.: store at RT.
Merck: 14,6589
Molar Volume: 113.8 cm3
Polarizability: 15.74*10-24 cm3
Surface Tension: 66.4 dyne/cm
Enthalpy of Vaporization: 61.67 kJ/mol
pKa Dissociation Constant: 2.47
log P (octanol-water): 1.46
Water Solubility: 7850 mg/L
Vapor Pressure: 7.14E-05 mm Hg
Henry's Law Constant: 4.28E-10 atm-m3/mole
Atmospheric OH Rate Constant: 5.86E-13 cm3/molecule-sec
XLogP3: 1.5
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Exact Mass: 167.021858
MonoIsotopic Mass: 167.021858
Topological Polar Surface Area: 80.4
Heavy Atom Count: 12
Complexity: 198
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)
InChIKey: SLAMLWHELXOEJZ-UHFFFAOYSA-N
EINECS: 209-004-9
Product Categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Biochemistry; Reagents for Oligosaccharide Synthesis; C7; Carbonyl Compounds; Carboxylic Acids
Uses
2-Nitrobenzoic Acid (CAS NO.552-16-9) is used in pharmaceutical synthesis and organic synthesis.
Production
O-nitro toluene , water, potassium hydroxide mixture heated to boiling, and then adding potassium permanganate in batches. Oxidation reaction is complete, filtering, sub-tilting to the oil, the filtrate acidification, filtration, washing, water re-crystallization of crude product derived product.
Safety Profile
Hazard Codes: 
Xi, 
Xn
Risk Statements: 36/37/38-68-22
R36/37/38: Irritating to eyes, respiratory system and skin
R68: Possible risk of irreversible effects
R22: Harmful if swallowed
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
WGK Germany: 3
RTECS: DH5050000
HS Code: 29163900
Specification
2-Nitrobenzoic Acid (CAS NO.552-16-9) is also called AI3-08821 ; CCRIS 2334 ; o-Carboxynitrobenzene ; o-Nitrobenzoic acid ; Benzoic acid, 2-nitro- ; Benzoic acid, o-nitro- ; o-Nitrobenzoic acid . 2-Nitrobenzoic Acid (CAS NO.552-16-9) is soluble in ethanol, ethyl ether, acetone, methanol, soluble in water and chloroform, very slightly soluble in benzene and carbon disulfide. 2-Nitrobenzoic acid is incompatible with strong oxidizing agents. Also incompatible with strong bases. May react with cyanides. When 2-Nitrobenzoic acid is heated to decomposition it emits very toxic fumes. Flash point data concerning 2-Nitrobenzoic acid are not available, however, 2-Nitrobenzoic acid is probably combustible.