2-Nitro-4-methylsulfonylbenzoic acid supplier

Name
2-Nitro-4-methylsulfonylbenzoic acid
EINECS 601-017-1
CAS No. 110964-79-9
Article Data38
CAS DataBase
Density 1.576 g/cm³
Solubility
Melting Point 211-212 ºC
Formula C₈H₇NO₆S
Boiling Point 497.8 ºC at 760 mmHg
Molecular Weight 245.213
Flash Point 254.9 ºC
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 2-Nitro-4-(methylsulfonyl)benzoic acid;4-Methylsulfonyl-2-nitrobenzoic acid;
PSA 125.64000
LogP 2.30050

Synthetic route

: 2-nitro-4-methylsulfonyl benzoic acid dicyclohexyl amine salt

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With potassium hydroxide In water pH=13; Reagent/catalyst;	98.45%
With potassium hydroxide In water pH=3 - 13;	44.1 g

: 1671-49-4
1-methyl-4-(methylsulfonyl)-2-nitrobenzene

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

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%

: 3185-99-7
Methyl p-tolyl sulfone

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

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%

: 2-nitro-4-methylsulfonyl benzoic acid n-hexylamine salt

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With potassium hydroxide In water pH=13; Reagent/catalyst;	98%
With potassium hydroxide In water pH=3 - 13;	86.2 g

: methyl 2-cyano-2-(4-(methylsulfonyl)-2-nitrophenyl)acetate

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With dihydrogen peroxide; potassium hydroxide In water at 40℃; for 2h;	97%

: 2-nitro-4-methylsulfonyl benzoic acid n-propylamine salt

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With potassium carbonate	96.5%
With potassium carbonate In water Heating; Further stages;	84.9 g

: 4-(methylsulfonyl)-2-nitrobenzonitrile

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With sulfuric acid; acetic acid In water at 100℃; for 6h;	93%

: 1671-49-4
1-methyl-4-(methylsulfonyl)-2-nitrobenzene

: 64-19-7
acetic acid

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

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%

: diethyl 2-nitro-4-methanesulfonylphenylmalonate

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With dihydrogen peroxide; sodium hydroxide In N,N-dimethyl-formamide at 80℃; for 2h;	88%

: 2-nitro-4-methylsulfonyl benzoic acid triethylamine salt

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With calcium hydroxide In water pH=12 - 13;	87.9%
With calcium hydroxide pH=12 - 13;	18.7 g

sodium bicarbona+and: sodium bicarbona+and

: nitro-4-sulfinylbenzoic acid

: 130264-19-6
4-chlorosulfonyl-2-nitro-benzoyl chloride

: 3926-62-3
sodium monochloroacetic acid

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With sodium sulfite In water; ethyl acetate	87%

...Expand

: 54090-40-3
4-chlorosulfonyl-2-nitro-benzoic acid

: 79-11-8
chloroacetic acid

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With sodium hydroxide; sodium hydrogencarbonate; sodium sulfite 1) H2O, 75 deg C, 1 h, 2) 105 deg C, 7 h, 3) reduction temperature 10-15 deg C; Yield given. Multistep reaction;

: 788133-24-4
vanadium(V) oxide

: 1671-49-4
1-methyl-4-(methylsulfonyl)-2-nitrobenzene

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With nitric acid In sulfuric acid

: 788133-24-4
vanadium(V) oxide

: 3185-99-7
Methyl p-tolyl sulfone

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
In sulfuric acid; water

: 104206-82-8
mesotrione

A: 393085-45-5
2-amino-4-(methylsulfonyl)benzoic acid

B: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With TiO2 Degussa P25; oxygen In water pH=4; Kinetics; Mechanism; Reagent/catalyst; pH-value; Wavelength; UV-irradiation;

: 104206-82-8
mesotrione

A: 393085-45-5
2-amino-4-(methylsulfonyl)benzoic acid

B: xanthene-1,9-dione-3,4-dihydro-6-methylsulfonyl

C: 108153-42-0
2-hydroxy-4-(methylsulfonyl)-2-nitrobenzoic acid

D: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With water; copper(l) chloride for 24h; pH=6.5; Kinetics; Irradiation;

...Expand

: 453-72-5
1-fluoro-4-methanesulfonyl-2-nitrobenzene

: 107-91-5
cyanoacetic acid amide

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
Stage #1: 1-fluoro-4-methanesulfonyl-2-nitrobenzene; cyanoacetic acid amide With sodium hydroxide In dimethyl sulfoxide at 310℃; for 3h; Stage #2: With dihydrogen peroxide In dimethyl sulfoxide for 3h;	111 g

: 2469-99-0
Cyanoaceton

: 97-07-4
1-chloro-4-methanesulfonyl-2-nitrobenzene

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
Stage #1: Cyanoaceton; 1-chloro-4-methanesulfonyl-2-nitrobenzene With sodium hydroxide In dimethyl sulfoxide at 60℃; for 1h; Stage #2: With dihydrogen peroxide In dimethyl sulfoxide for 2h;	148.6 g

: 88-72-2
1-methyl-2-nitrobenzene

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: chlorosulfonic acid / 3.5 h / 110 - 115 °C 1.2: 3 h / 60 - 65 °C 2.1: sodium sulfite; sodium carbonate / water / 3 h / 0 - 25 °C / pH 7.5 - 8 2.2: 14 h / 40 - 100 °C 3.1: vanadia; nitric acid / 135 - 160 °C View Scheme

: 616-83-1
4-methyl-3-nitrobenzenesulfonyl chloride

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: sodium sulfite; sodium carbonate / water / 3 h / 0 - 25 °C / pH 7.5 - 8 1.2: 14 h / 40 - 100 °C 2.1: vanadia; nitric acid / 135 - 160 °C View Scheme

: 97-07-4
1-chloro-4-methanesulfonyl-2-nitrobenzene

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium hydroxide / dimethyl sulfoxide / 1 h / 60 °C 2: potassium hydroxide; dihydrogen peroxide / water / 2 h / 40 °C View Scheme

: 98-59-9
p-toluenesulfonyl chloride

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sodium hydrogencarbonate; sodium sulfite / water / 9 h / 75 °C 1.2: 4.5 h / 45 - 130 °C 2.1: sulfuric acid / 0.5 h / 20 °C 2.2: 10 h / 10 °C 3.1: vanadia; sulfuric acid; nitric acid / 13 h / 145 - 165 °C View Scheme

: 3466-32-8
4-bromoohenyl methyl sulfone

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: nitric acid; sulfuric acid / 0.5 h / 0 - 10 °C 2: N,N-dimethyl-formamide / 6 h / 140 °C 3: sulfuric acid; acetic acid / water / 6 h / 100 °C View Scheme

: 603-11-2
3-nitrophthalic acid

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: chlorosulfonic acid / dichloromethane / 3 h / 0 - 20 °C 2: sodium carbonate; sodium sulfite / water / 1.5 h / 30 - 105 °C 3: N-benzyl-N,N,N-triethylammonium chloride; sodium hydrogencarbonate / water; N,N-dimethyl-formamide / 10 h / 80 °C 4: copper(I) oxide; triethylamine / 24 h / 50 °C View Scheme

: 3-nitro-5-sulfonyl chloride phthalic acid

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium carbonate; sodium sulfite / water / 1.5 h / 30 - 105 °C 2: N-benzyl-N,N,N-triethylammonium chloride; sodium hydrogencarbonate / water; N,N-dimethyl-formamide / 10 h / 80 °C 3: copper(I) oxide; triethylamine / 24 h / 50 °C View Scheme

: 3-nitro-5-methylsulfonyl phthalic acid

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

Conditions

Conditions	Yield
With copper(I) oxide; triethylamine at 50℃; for 24h; Reagent/catalyst;	222 g

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 110964-80-2
4-methylsulphonyl-2-nitrobenzoyl chloride

Conditions

Conditions	Yield
With thionyl chloride; N,N-dimethyl-formamide In 1,2-dichloro-ethane at 65 - 69℃; for 6.5h; Inert atmosphere;	98.2%

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 5203-77-0
1,3-dimethyl-1H-pyrazol-5-ol

: (1,3-dimethyl-5-hydroxypyrazol-4-yl)-(4-methanesulfonyl-2-nitrophenyl)methanone

Conditions

Conditions	Yield
With triethylamine In 1,4-dioxane at 60℃; for 2h;	97%

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 5203-77-0
1,3-dimethyl-1H-pyrazol-5-ol

: (1,3-dimethylpyrazole-5-yl methanesulfonate-4-yl)-(4-methanesulfonyl-2-nitrophenyl)methanone

Conditions

Conditions	Yield
With triethylamine In 1,4-dioxane at 50℃; for 5h;	95%

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 2976-32-1
1-methanesulfonyl-3-nitro-benzene

Conditions

Conditions	Yield
With copper(l) iodide; triethylamine In dimethyl sulfoxide at 120℃; under 760.051 Torr; for 20h; Inert atmosphere; Schlenk technique;	87%

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 504-02-9
1,3-cylohexanedione

: 104206-82-8
mesotrione

Conditions

Conditions	Yield
Stage #1: 4-methanesulfonyl-2-nitro-benzoic acid; 1,3-cylohexanedione With dicyclohexyl-carbodiimide In 5,5-dimethyl-1,3-cyclohexadiene at 140 - 150℃; Stage #2: In 5,5-dimethyl-1,3-cyclohexadiene; acetonitrile Solvent;	80.3%

: 213475-52-6
tert-butyl (2S)-amino(cyclohexyl)ethanoate hydrochloride

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 887243-81-4
1,1-dimethylethyl (2S)-cyclohexyl-({[4-(methylsulfonyl)-2-nitrophenyl]carbonyl}amino)ethanoate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃;	74%

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 71-43-2
benzene

: 4-methylsulfonyl-2-nitro-1-phenylbenzene

Conditions

Conditions	Yield
With dipotassium peroxodisulfate; silver sulfate In acetonitrile at 120℃; for 24h; Glovebox; Schlenk technique; Sealed tube; Inert atmosphere;	70%

: 288-88-0
1,2,4-Triazole

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 2-Nitro-4-methanesulphonyl benzoyltriazolamide

Conditions

Conditions	Yield
With thionyl chloride In N-methyl-acetamide; 5,5-dimethyl-1,3-cyclohexadiene; acetonitrile	56.8%

: 17647-70-0
3-amino-4-methylfurazan

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: N-(4-methyl-1,2,5-oxadiazol-3-yl)-4-(methylsulfonyl)-2-nitrobenzamide

Conditions

Conditions	Yield
With dmap; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In tetrahydrofuran; dichloromethane at 20℃; for 30h;	53%

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 62606-16-0
1-iodo-3-(methylsulfonyl)-5-nitrobenzene

Conditions

Conditions	Yield
With copper(I) oxide; potassium phosphate; bismuth (III) nitrate pentahydrate; palladium(II) trifluoroacetate; oxygen; sodium iodide In dimethyl sulfoxide at 170℃; for 20h; Schlenk technique;	51%
With copper(I) oxide; potassium phosphate; bismuth (III) nitrate pentahydrate; oxygen; palladium diacetate; sodium iodide In dimethyl sulfoxide at 170℃; for 10h; Schlenk technique; Green chemistry; regioselective reaction;	24.4 mg

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: C14H12N2O8S2

Conditions

Conditions	Yield
With copper(l) iodide In dimethyl sulfoxide at 140℃; for 20h; Inert atmosphere; Molecular sieve;	42%

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 393085-45-5
2-amino-4-(methylsulfonyl)benzoic acid

Conditions

Conditions	Yield
With hydrogenchloride; iron

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 3-methanesulfonyl-benzo[4,5]thiazolo[2,3-b]quinazolin-12-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: iron-powder; aqueous HCl View Scheme

: 5682-75-7
3-chloro-2-cyclohexenone

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 226944-49-6
3-(4'-methylsulfonyl-2'-nitro-benzoyloxy)-2-cyclohexene-1-one

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; zinc(II) chloride In acetonitrile at 45℃; for 58h; Heating / reflux;
With N-ethyl-N,N-diisopropylamine; zinc(II) chloride In acetonitrile at 45℃; for 58h; Heating / reflux;

: 872030-70-1
1-methyl-8-oxa-bicyclo[3.2.1]oct-6-ene-2,4-dione

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 3-(4-methylsulfonyl-2-nitro-benzoyl)-1-methyl-8-oxa-bicyclo[3.2.1]oct-6-ene-2,4-dione

Conditions

Conditions	Yield
Stage #1: 1-methyl-8-oxa-bicyclo[3.2.1]oct-6-ene-2,4-dione; 4-methanesulfonyl-2-nitro-benzoic acid With dicyclohexyl-carbodiimide In dichloromethane; acetonitrile at 20℃; for 2.5h; Stage #2: With triethylamine; 2-hydroxy-propionitrile In dichloromethane; acetonitrile at 20℃; for 18h;

: 100-02-7
4-nitro-phenol

: 79-37-8
oxalyl dichloride

: 110964-79-9
4-methanesulfonyl-2-nitro-benzoic acid

: 415955-68-9
4-nitrophenyl 2-nitro-4-(methylsulfonyl)benzoate

Conditions

Conditions	Yield
With triethylamine In dichloromethane; N,N-dimethyl-formamide
With triethylamine In dichloromethane; N,N-dimethyl-formamide

...Expand

2-Nitro-4-methylsulfonylbenzoic acid Specification

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

Product Name

2-Nitro-4-methylsulfonylbenzoic acid

Synthetic route

2-Nitro-4-methylsulfonylbenzoic acid Specification

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