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Name |
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 | Hazard Symbols | Xn | |
Synonyms |
Benzenesulphonamide;M and B 7973;NSC 5341;NSC 85506;Phenylsulfonamide; |
Article Data | 283 |
Reported in EPA TSCA Inventory.
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. |