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| CAS No.: | 376-53-4 |
|---|---|
| Name: | OCTAFLUOROADIPONITRILE |
| Molecular Structure: | |
|
|
|
| Formula: | C6F8 N2 |
| Molecular Weight: | 252.067 |
| Synonyms: | Hexanedinitrile,octafluoro- (7CI,8CI,9CI); Octafluoroadiponitrile; Perfluoroadipic aciddinitrile; Perfluoroadiponitrile |
| Density: | 1.594g/cm3 |
| Boiling Point: | 132.3°Cat760mmHg |
| Flash Point: | 33.8°C |
| Hazard Symbols: |
 
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | Poison by inhalation. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of F−, CN−, and NOx. See also ADIPONITRILE and NITRILES. |
| PSA: | 47.58000 |
| LogP: | 2.57476 |
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Chemistry
Molecule structure of Perfluoroadiponitrile (CAS NO.376-53-4):
IUPAC Name: 2,2,3,3,4,4,5,5-Octafluorohexanedinitrile
Molecular Weight: 252.064826 g/mol
Molecular Formula: C6F8N2
Density: 1.594 g/cm3
Boiling Point: 132.3 °C at 760 mmHg
Flash Point: 33.8 °C
Index of Refraction: 1.314
Molar Refractivity: 30.84 cm3
Molar Volume: 158.1 cm3
Polarizability: 12.22×10-24 cm3
Surface Tension: 22.3 dyne/cm
Enthalpy of Vaporization: 36.98 kJ/mol
Vapour Pressure: 8.94 mmHg at 25 °C
XLogP3-AA: 2.4
H-Bond Acceptor: 10
Rotatable Bond Count: 3
Exact Mass: 251.993374
MonoIsotopic Mass: 251.993374
Topological Polar Surface Area: 47.6
Heavy Atom Count: 16
Complexity: 342
Canonical SMILES: C(#N)C(C(C(C(C#N)(F)F)(F)F)(F)F)(F)F
InChI: InChI=1S/C6F8N2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16
InChIKey of Perfluoroadiponitrile (CAS NO.376-53-4): PZIVXXORSILYOQ-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:2917 mg/kg | 85GMAT Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,97. | ||
| 2. | ihl-rat LC50:62 mg/m3/4H | 85GMAT Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,97. | ||
| 3. | orl-mus LD50:1955 mg/kg | 85GMAT Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,97. | ||
| 4. | ihl-mus LC50:140 mg/m3/4H | 85GMAT Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,97. |
Consensus Reports
Cyanide and its compounds are on the Community Right-To-Know List.
Safety Profile
Poison by inhalation. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of F−, CN−, and NOx. See also ADIPONITRILE and NITRILES.
Hazard Codes: 
T, 
Xi
Risk Statements: 20/21/22-36/37/38
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 23-26-36/37/39
S23:Do not breathe vapour.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: 3276
Hazard Note: Highly Toxic
HazardClass: IRRITANT
Specification
Perfluoroadiponitrile (CAS NO.376-53-4) is also called 3-02-00-01724 (Beilstein Handbook Reference) ; BRN 1799326 ; Octafluoroadiponitrile ; Octafluorohexanedinitrile ; Perfluoroadipic acid dinitrile ; Perfluoroadipinic acid dinitrile ; Adiponitrile, perfluoro ; Hexanedinitrile, octafluoro- (8CI,9CI) .