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| CAS No.: | 98-10-2 |
|---|---|
| Name: | Benzenesulfonamide |
| Molecular Structure: | |
|
|
|
| Formula: | C6H7NO2S |
| Molecular Weight: | 157.193 |
| Synonyms: | Benzenesulphonamide;M and B 7973;NSC 5341;NSC 85506;Phenylsulfonamide; |
| EINECS: | 202-637-1 |
| Density: | 1.327 g/cm3 |
| Melting Point: | 149-152 °C(lit.) |
| Boiling Point: | 315.5 °C at 760 mmHg |
| Flash Point: | 144.6 °C |
| Solubility: | 4.3 g/L (16 °C) in water |
| Appearance: | white to off-white granular crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36 |
| PSA: | 68.54000 |
| LogP: | 2.11510 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
1. Introduction of Benzenesulfonamide
The Benzenesulfonamide, with the CAS registry number 98-10-2, is a kind of white to off-white granular crystalline powder, and the molecular formula of this chemical is C6H7NO2S. In addition, it belongs to the following product categories: Pharmaceutical Intermediates; Sulfonamide; Benzene derivatives; Organics; Organic Building Blocks; Sulfonamides/Sulfinamides; Sulfur Compounds.
2. Properties of Benzenesulfonamide
(1)ACD/LogP: 0.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1.04; (6)ACD/BCF (pH 7.4): 1.04; (7)ACD/KOC (pH 5.5): 35.83; (8)ACD/KOC (pH 7.4): 35.76; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.76 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 39.19 cm3; (15)Molar Volume: 118.3 cm3; (16)Polarizability: 15.53×10-24cm3; (17)Surface Tension: 48.8 dyne/cm; (18)Density: 1.327 g/cm3; (19)Flash Point: 144.6 °C; (20)Enthalpy of Vaporization: 55.67 kJ/mol; (21)Boiling Point: 315.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000437 mmHg at 25°C.
3. Structure Descriptors of Benzenesulfonamide
(1)SMILES: O=S(=O)(N)c1ccccc1
(2)InChI: InChI=1/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
(3)InChIKey: KHBQMWCZKVMBLN-UHFFFAOYAA
4. Toxicity of Benzenesulfonamide
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 600mg/kg (600mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 36(6), Pg. 19, 1971. | |
| mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | Journal of Medicinal Chemistry. Vol. 8, Pg. 548, 1965. | |
| mouse | LD50 | oral | 740mg/kg (740mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 19(12), Pg. 47, 1975. | |
| rabbit | LD50 | oral | 600mg/kg (600mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 36(6), Pg. 19, 1971. | |
| rat | LD50 | oral | 991mg/kg (991mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1073, 1986. |
5. Safety Information of Benzenesulfonamide
Hazard Symbols:
XnRisk Codes:
R22:Harmful if swallowed.
Safety Description:
S36:Wear suitable protective clothing.
6. Preparation of Benzenesulfonamide
Benzenesulfonamide can be prepared in an ammonification reaction from benzene sulfonyl chloride. And it is often used in organic synthesis and pharmaceuticals industry.
7. Other details of Benzenesulfonamide
You should be cautious while dealing with benzenesulfonamide. It is harmful if swallowed. Therefore, you had better wear suitable protective clothing.