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Benzenesulfonamide

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Benzenesulfonamide

EINECS 202-637-1
CAS No. 98-10-2 Density 1.327 g/cm3
PSA 68.54000 LogP 2.11510
Solubility 4.3 g/L (16 °C) in water Melting Point 149-152 °C(lit.)
Formula C6H7NO2S Boiling Point 315.5 °C at 760 mmHg
Molecular Weight 157.193 Flash Point 144.6 °C
Transport Information N/A Appearance white to off-white granular crystalline powder
Safety 36 Risk Codes 22
Molecular Structure Molecular Structure of 98-10-2 (Benzenesulfonamide) Hazard Symbols HarmfulXn
Synonyms

Benzenesulphonamide;M and B 7973;NSC 5341;NSC 85506;Phenylsulfonamide;

Article Data 283

Benzenesulfonamide Consensus Reports

Reported in EPA TSCA Inventory.

Benzenesulfonamide 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:HarmfulXn
Risk 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.

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