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754-91-6

Basic Information
CAS No.: 754-91-6
Name: Perfluorooctanesulfonamide
Article Data: 20
Molecular Structure:
Molecular Structure of 754-91-6 (Perfluorooctanesulfonamide)
Formula: C8H2F17NO2S
Molecular Weight: 499.148
Synonyms: AI 3-29759;Desethylsulfluramid;Perfluoroctylsulfonamide;Perfluorooctanesulfonic acid amide;
EINECS: 212-046-0
Density: 1.793 g/cm3
Melting Point: 151-152 °C
Boiling Point: 227.2 °C at 760 mmHg
Flash Point: 91.2 °C
Appearance: Clear liquid
Hazard Symbols: IrritantXi
Risk Codes: 53
Safety: 22-24/25
PSA: 68.54000
LogP: 6.02290
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    1.We have rich experience in the development and production 2.Our factory is in Shanghai of China,We have convenient traffic conditions.3.We have advanced testing equipment and shipping line. Package:5g, 10g, 50g, 100g, 1kg Application:Pharmaceutical

    Shanghai fine pharma co., Ltd. is a professional enterprise with chemical reagents and fine chemical products development, development and trade. The company has a sound research a

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    Tel:+86-21-31576854/57171705 / 57171706

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  • Perfluorooctanesulfonamide

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    754-91-6

    Perfluorooctanesulfonamide

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    Debyesci is here who supplied several kinds of chemical products to global pharmaceutical, drug discovery, agrochemical and biotechnology industries for four yearsOur key scientific leadership team has gained experience in top research and developmen

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  • 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonamide

  • Casno:

    754-91-6

    1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonamide

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Specification

The Perfluorooctanesulfonic acid amide is a fluorocarbon derivative, or perfluorinated compound with the formula C8H2F17NO2S. The IUPAC name of this chemical is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide. With the CAS registry number 754-91-6, it is also named as Heptadecafluorooctanesulphonamide. When heated to decomposition it emits toxic vapors of SOx, NOx, and F-. If you want to contact this product, you should not breathe dust and avoid contact with skin and eyes.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 7.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.62; (4)ACD/LogD (pH 7.4): 7.11; (5)ACD/BCF (pH 5.5): 363494.03; (6)ACD/BCF (pH 7.4): 111455.38; (7)ACD/KOC (pH 5.5): 329667.72; (8)ACD/KOC (pH 7.4): 101083.48; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.309; (13)Molar Refractivity: 53.61 cm3; (14)Molar Volume: 278.2 cm3; (15)Polarizability: 21.25×10-24 cm3; (16)Surface Tension: 19.5 dyne/cm; (17)Enthalpy of Vaporization: 46.38 kJ/mol; (18)Vapour Pressure: 0.0785 mmHg at 25°C; (19)Rotatable Bond Count: 7; (20)Exact Mass: 498.953478; (21)MonoIsotopic Mass: 498.953478; (22)Topological Polar Surface Area: 68.5; (23)Heavy Atom Count: 29; (24)Complexity: 730.

Preparation of Perfluorooctanesulfonic acid amide: It can be obtained from perfluorooctanesulfonyl halides by reaction with liquid ammonia or by a two step reaction via an azide followed by reduction with Zn/HCl.

Uses of Perfluorooctanesulfonic acid amide: It is used in the synthesis of fluorine surface active agent, introducting other groups to the nitrogen atom. It is also thought to be the biologically active form of the insecticide Sulfluramid (N-ethyl perfluorooctanesulfomamide) as it is an extremely potent uncoupler of oxidative phosphorylation with an IC50 of about 1 micromolar.

People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)(C(F)(F)S(=O)(=O)N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
2. InChI:InChI=1/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 172mg/kg (172mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 15(Suppl,