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| CAS No.: | 1984-27-6 |
|---|---|
| Name: | 4-BROMO-N-ISOPROPYLBENZENESULPHONAMIDE |
| Article Data: | 2 |
| Molecular Structure: | |
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|
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| Formula: | C9H12BrNO2S |
| Molecular Weight: | 278.17 |
| Synonyms: | Benzenesulfonamide,p-bromo-N-isopropyl- (7CI,8CI);4-Bromo-N-isopropylbenzenesulfonamide;N-Isopropyl 4-bromobenzenesulfonamide; |
| Density: | 1.467 g/cm3 |
| Melting Point: | 87-89 °C |
| Boiling Point: | 348.4 °C at 760 mmHg |
| Flash Point: | 164.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 54.55000 |
| LogP: | 3.60750 |
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- Total:22 Page 1 of 1 1
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Specification
The CAS register number of Benzenesulfonamide,4-bromo-N-(1-methylethyl)- is 1984-27-6. It also can be called as p-Bromo-N-isopropylbenzenesulfonamide and the IUPAC name about this chemical is 4-bromo-N-propan-2-ylbenzenesulfonamide. The molecular formula about this chemical is C9H12BrNO2S and the molecular weight is 278.17. It belongs to the following product categories which include Blocks; Bromides; Sulfonamides and so on.
Physical properties about Benzenesulfonamide,4-bromo-N-(1-methylethyl)- are: (1)ACD/LogP: 2.89; (2)ACD/LogD (pH 5.5): 2.88; (3)ACD/LogD (pH 7.4): 2.88; (4)ACD/BCF (pH 5.5): 91.72; (5)ACD/BCF (pH 7.4): 91.71; (6)ACD/KOC (pH 5.5): 883.77; (7)ACD/KOC (pH 7.4): 883.7; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 45.76Å2; (12)Index of Refraction: 1.554; (13)Molar Refractivity: 60.8 cm3; (14)Molar Volume: 189.6 cm3; (15)Polarizability: 24.1x10-24cm3; (16)Surface Tension: 41.3 dyne/cm; (17)Flash Point: 164.5 °C; (18)Enthalpy of Vaporization: 59.28 kJ/mol; (19)Boiling Point: 348.4 °C at 760 mmHg; (20)Vapour Pressure: 5.05E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(Br)cc1)NC(C)C
(2)InChI: InChI=1/C9H12BrNO2S/c1-7(2)11-14(12,13)9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
(3)InChIKey: WQHMEBIEXOFZHD-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H12BrNO2S/c1-7(2)11-14(12,13)9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
(5)Std. InChIKey: WQHMEBIEXOFZHD-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 562mg/kg (562mg/kg) | Journal of Medicinal Chemistry. Vol. 8, Pg. 548, 1965. |