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CAS No.: | 110964-79-9 |
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Name: | 2-Nitro-4-methylsulfonylbenzoic acid |
Article Data: | 38 |
Molecular Structure: | |
Formula: | C8H7NO6S |
Molecular Weight: | 245.213 |
Synonyms: | 2-Nitro-4-(methylsulfonyl)benzoic acid;4-Methylsulfonyl-2-nitrobenzoic acid; |
EINECS: | 601-017-1 |
Density: | 1.576 g/cm3 |
Melting Point: | 211-212 ºC |
Boiling Point: | 497.8 ºC at 760 mmHg |
Flash Point: | 254.9 ºC |
Hazard Symbols: | Xi |
PSA: | 125.64000 |
LogP: | 2.30050 |
4-methanesulfonyl-2-nitro-benzoic acid
Conditions | Yield |
---|---|
With potassium hydroxide In water pH=13; Reagent/catalyst; | 98.45% |
With potassium hydroxide In water pH=3 - 13; | 44.1 g |
1-methyl-4-(methylsulfonyl)-2-nitrobenzene
4-methanesulfonyl-2-nitro-benzoic acid
Conditions | Yield |
---|---|
With sulfuric acid; oxygen; nitric acid; vanadia at 140℃; for 11h; Temperature; | 98% |
With sulfuric acid; oxygen; nitric acid; vanadia at 138 - 140℃; under 37.5038 Torr; Catalytic behavior; Temperature; Autoclave; | 96.7% |
With oxygen; nitric acid; acetic acid; 2,6-dihydroxypyrrolo[3,4-f]isoindolo-1,3,5,7(2H,6H)tetrone at 150℃; under 37503.8 Torr; for 5h; Catalytic behavior; Reagent/catalyst; Temperature; Pressure; Autoclave; | 94.9% |
Methyl p-tolyl sulfone
4-methanesulfonyl-2-nitro-benzoic acid
Conditions | Yield |
---|---|
Stage #1: Methyl p-tolyl sulfone With nitric acid In dichloromethane at 10℃; Large scale; Stage #2: With vanadium(V) oxide; sulfuric acid at 140℃; Large scale; | 98% |
Stage #1: Methyl p-tolyl sulfone With sulfuric acid for 4.5h; Large scale; Stage #2: With nitric acid; vanadia In water at 142 - 145℃; for 38.5h; Time; Large scale; | 90.2% |
Stage #1: Methyl p-tolyl sulfone With sulfuric acid; nitric acid In water for 6.1h; Heating; Industrial scale; Stage #2: With boron nitride; vanadia In water at 142 - 146℃; for 29h; Temperature; Industrial scale; | 90.77% |
4-methanesulfonyl-2-nitro-benzoic acid
Conditions | Yield |
---|---|
With potassium hydroxide In water pH=13; Reagent/catalyst; | 98% |
With potassium hydroxide In water pH=3 - 13; | 86.2 g |
4-methanesulfonyl-2-nitro-benzoic acid
Conditions | Yield |
---|---|
With dihydrogen peroxide; potassium hydroxide In water at 40℃; for 2h; | 97% |
4-methanesulfonyl-2-nitro-benzoic acid
Conditions | Yield |
---|---|
With potassium carbonate | 96.5% |
With potassium carbonate In water Heating; Further stages; | 84.9 g |
4-methanesulfonyl-2-nitro-benzoic acid
Conditions | Yield |
---|---|
With sulfuric acid; acetic acid In water at 100℃; for 6h; | 93% |
1-methyl-4-(methylsulfonyl)-2-nitrobenzene
acetic acid
4-methanesulfonyl-2-nitro-benzoic acid
Conditions | Yield |
---|---|
With 1,1,2,2-tetrabromoethane; cobalt(II) acetate; manganese(III) triacetate dihydrate In water at 210℃; under 22801.5 Torr; for 3h; Reagent/catalyst; Solvent; Temperature; Pressure; Reflux; | 92% |
4-methanesulfonyl-2-nitro-benzoic acid
Conditions | Yield |
---|---|
With dihydrogen peroxide; sodium hydroxide In N,N-dimethyl-formamide at 80℃; for 2h; | 88% |
4-methanesulfonyl-2-nitro-benzoic acid
Conditions | Yield |
---|---|
With calcium hydroxide In water pH=12 - 13; | 87.9% |
With calcium hydroxide pH=12 - 13; | 18.7 g |
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The Benzoicacid, 4-(methylsulfonyl)-2-nitro-, with the CAS registry number 110964-79-9, has the IUPAC name of 4-methylsulfonyl-2-nitrobenzoic acid.
The physical properties of this chemical are as follows: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.49; (4)ACD/LogD (pH 7.4): -2.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 114.64; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 52.5 cm3; (15)Molar Volume: 155.5 cm3; (16)Polarizability: 20.81×10-24 cm3; (17)Surface Tension: 64.4 dyne/cm; (18)Density: 1.576 g/cm3; (19)Flash Point: 254.9 °C; (20)Enthalpy of Vaporization: 80.65 kJ/mol; (21)Boiling Point: 497.8 °C at 760 mmHg; (22)Vapour Pressure: 9.97E-11 mmHg at 25°C; (23)Exact Mass: 244.999408; (24)MonoIsotopic Mass: 244.999408; (25)Topological Polar Surface Area: 126; (26)Heavy Atom Count: 16; (27)Complexity: 392.
When you are dealing with this chemical, you should be much more cautious. For being a kind of irritant chemical, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
(3)InChIKey: QNOUABMNRMROSL-UHFFFAOYSA-N