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| CAS No.: | 3119-02-6 |
|---|---|
| Name: | 4-CYANOBENZENE-1-SULFONAMIDE |
| Molecular Structure: | |
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|
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| Formula: | C7H6N2O2S |
| Molecular Weight: | 182.203 |
| Synonyms: | Benzenesulfonamide,p-cyano- (6CI,7CI,8CI);4-(Aminosulfonyl)benzonitrile;4-Cyanobenzenesulfonamide;NSC 77086;p-Cyanobenzenesulfonamide;4-Cyano benzenesulphonamide;4-cyanobenzenesulfonamide;Benzenesulfonamide, 4-cyano-; |
| EINECS: | 221-492-5 |
| Density: | 1.47 g/cm3 |
| Melting Point: | 166 °C |
| Boiling Point: | 400.7 °C at 760 mmHg |
| Flash Point: | 196.2 °C |
| Solubility: | 1.111g/L(15 oC) |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | 3276 |
| PSA: | 92.33000 |
| LogP: | 1.98678 |
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- 852475-26-4MC1568
- 49584-26-1
p-cyanobenzenesulfonyl chloride
- 3119-02-6
4-cyanobenzenesulfonamide
| Conditions | Yield |
|---|---|
| With ammonium hydroxide In tetrahydrofuran at 20℃; for 2h; | 94% |
| With ammonium hydroxide In tetrahydrofuran at 0 - 5℃; | 94% |
| With ammonium hydroxide In tetrahydrofuran; water at 0 - 20℃; for 1h; | 88% |
| Conditions | Yield |
|---|---|
| With C42H58NO3PPdS(2-); potassium acetate; tert-butyl XPhos In 1,4-dioxane; water at 100℃; for 1h; Inert atmosphere; Sealed tube; | 91% |
| Conditions | Yield |
|---|---|
| Stage #1: zinc(II) cyanide With aluminum oxide; Ni(xantphos)(o-tolyl)Cl for 1h; Schlenk technique; Inert atmosphere; Sealed tube; Stage #2: 4-Chlorobenzenesulfonamide In 1-methyl-pyrrolidin-2-one at 20℃; for 24h; Schlenk technique; Inert atmosphere; | 91% |
| With dmap; 1,1'-bis-(diphenylphosphino)ferrocene; nickel(II) chloride hexahydrate; zinc In acetonitrile at 80℃; for 7h; Schlenk technique; Inert atmosphere; Sealed tube; | 80% |
| With dmap; 1,1'-bis-(diphenylphosphino)ferrocene; nickel(II) chloride hexahydrate; zinc In acetonitrile at 80℃; for 7h; Inert atmosphere; Sealed tube; | 80% |
- 36801-01-1
4-cyanobenzenethiol
- 3119-02-6
4-cyanobenzenesulfonamide
| Conditions | Yield |
|---|---|
| With manganese(IV) oxide; ammonia; oxygen In water; N,N-dimethyl-formamide at 90℃; under 7500.75 Torr; for 20h; Autoclave; | 68% |
| Conditions | Yield |
|---|---|
| Stage #1: sulfanilamide With hydrogenchloride; sodium nitrite at 0℃; for 0.166667h; Stage #2: potassium cyanide With copper(II) sulfate In water at 0 - 80℃; for 1h; Further stages.; | 66% |
| Stage #1: sulfanilamide With hydrogenchloride; sodium nitrite Stage #2: potassium cyanide With copper(II) sulfate Sandmayer reaction; | 53% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; copper(ll) sulfate pentahydrate; sodium nitrite In water at 0 - 80℃; | 60% |
| Conditions | Yield |
|---|---|
| With water; copper(II) sulfate | |
| With water; nickel dichloride |
- 98276-92-7
4-(hydroxyimino-methyl)-benzenesulfonic acid amide
- 77287-34-4, 77287-35-5, 60100-09-6
formamide
- 3119-02-6
4-cyanobenzenesulfonamide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: PCl5 / 60 °C / Erhitzen dann auf 110grad, 150grad und zuletzt auf 200grad 2: water; ammonia View Scheme |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 4h; | 95% |
| With sodium methylate; nickel In methanol at 45℃; Product distribution; Further Variations:; Temperatures; current density; Electrochemical reaction; | 85% |
| With ammonium hydroxide; hydrogen In tetrahydrofuran; methanol at 20℃; for 0.5h; Inert atmosphere; | 82.2% |
- Total:37 Page 1 of 1 1
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Specification
The Benzenesulfonamide,4-cyano-, with the CAS registry number 3119-02-6 and EINECS registry number 221-492-5, has the systematic name of 4-cyanobenzenesulfonamide. It belongs to the product category of Sulfonamide. And the molecular formula of the chemical is C7H6N2O2S.
The characteristics of Benzenesulfonamide,4-cyano- are as followings: (1)ACD/LogP: 0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/LogD (pH 7.4): 0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.77; (8)ACD/KOC (pH 7.4): 31.57; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.55 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 43.75 cm3; (15)Molar Volume: 123.6 cm3; (16)Polarizability: 17.34×10-24cm3; (17)Surface Tension: 72.4 dyne/cm; (18)Density: 1.47 g/cm3; (19)Flash Point: 196.2 °C; (20)Enthalpy of Vaporization: 65.16 kJ/mol; (21)Boiling Point: 400.7 °C at 760 mmHg; (22)Vapour Pressure: 1.24E-06 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1ccc(cc1)S(=O)(=O)N
(2)InChI: InChI=1/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)
(3)InChIKey: UZECCNDOASGYNH-UHFFFAOYAW
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 650mg/kg (650mg/kg) | Journal of Medicinal Chemistry. Vol. 8, Pg. 548, 1965. |