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| CAS No.: | 127-71-9 |
|---|---|
| Name: | Sulfabenzamide |
| Molecular Structure: | |
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| Formula: | C13H12N2O3S |
| Molecular Weight: | 276.316 |
| Synonyms: | Benzamide,N-sulfanilyl- (6CI,7CI,8CI);N-(Benzoyl)-4-aminobenzenesulfonamide;N-(p-Aminobenzenesulfonyl)benzamide;N-Sulfamylbenzamide;N-Sulfanilylbenzamide;N1-Benzoylsulfanilamide;NSC 74587;NSC 74587G;Sulfabenzamid;Sulfabenzid;Sulfabenzide;Sulfabenzoylamide;Sulfabenzamide; |
| EINECS: | 204-859-4 |
| Density: | 1.37 g/cm3 |
| Melting Point: | 180-184 °C |
| Solubility: | 0.3 g/L (20 °C) in water |
| Appearance: | white to almost white powder |
| Safety: | 22-24/25 |
| Transport Information: | UN 3249 |
| PSA: | 97.64000 |
| LogP: | 3.44040 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Sulfabenzamide, with the CAS registry number 127-71-9, is also known as N-(Benzoyl)-4-aminobenzenesulfonamide. It belongs to the product categories of Antibiotics for Research and Experimental Use; Biochemistry; Sulfonamides (Antibiotics for Research and Experimental Use); Aromatics; Sulfur & Selenium Compounds. Its EINECS number is 204-859-4. This chemical's molecular formula is C13H12N2O3S and molecular weight is 276.31. What's more, its systematic name is N-[(4-Aminophenyl)sulfonyl]benzamide. Its classification code is Antibacterial. You should not breathe dust. When using it, you must avoid contact with skin and eyes.
Physical properties of Sulfabenzamide are: (1)ACD/LogP: 1.737; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): -0.11; (5)ACD/BCF (pH 5.5): 3.15; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 53.73; (8)ACD/KOC (pH 7.4): 2.96; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 97.64 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 72.296 cm3; (15)Molar Volume: 201.722 cm3; (16)Polarizability: 28.661×10-24cm3; (17)Surface Tension: 58.8 dyne/cm; (18)Density: 1.37 g/cm3.
Preparation of Sulfabenzamide: this chemical can be prepared by 4-amino-benzenesulfonamide and benzoic acid phenyl ester at the temperature of 180 °C. This reaction will need reagent K2CO3 with the reaction time of 20 min. The yield is about 49%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(N)cc1)NC(=O)c2ccccc2
(2)Std. InChI: InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)
(3)Std. InChIKey: PBCZLFBEBARBBI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03348. |