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Cas Database |
| Name |
Butyronitrile |
EINECS | 203-700-6 |
| CAS No. | 109-74-0 | Density | 0.785g/cm3 |
| PSA | 23.79000 | LogP | 1.31008 |
| Solubility | Slightly AUTOIGNITION | Melting Point |
-112 C |
| Formula | C4H7 N | Boiling Point | 118 C |
| Molecular Weight | 69.1063 | Flash Point | 16 C |
| Transport Information | UN 2411 3/PG 2 | Appearance | Clear liquid |
| Safety | A poison by ingestion, skin contact, intraperitoneal, and subcutaneous routes. Moderately toxic by inhalation. Experimental reproductive data. A skin irritant. Dangerous fire hazard when exposed to heat, flame, or oxidizers. To fight fire, use alcohol foam. When heated to decomposition it emits toxic fumes of NOx and CN−. | Risk Codes | R11;R23/24/25; |
| Molecular Structure |
|
Hazard Symbols |
 T
|
| Synonyms |
Butyronitrile(6CI,8CI);1-Cyanopropane;NSC 8412;Propyl cyanide;n-Butanenitrile;n-Butyronitrile;g-Butyronitrile; |
Article Data | 213 |
Butyronitrile Synthetic route
| Conditions | Yield |
|---|---|
| With nickel(II) chloride dihydrate In acetonitrile at 80℃; Molecular sieve; Inert atmosphere; | 100% |
| With oxalyl dichloride; Triphenylphosphine oxide In chloroform-d1 at 20℃; for 1h; | 99% |
| With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide In tetrahydrofuran; ethyl acetate at 20℃; Beckmann rearrangement; Inert atmosphere; | 95% |
| Conditions | Yield |
|---|---|
| With copper(I) chloride; 4 A molecular sieve; oxygen In pyridine at 60℃; for 24h; | 96% |
| With potassium hydroxide; nickel copper formate; (Bu4N)2S2O8 In 1,2-dichloro-ethane at 20℃; for 10h; Oxidation; | 92% |
| With potassium hydroxide In water at 30℃; for 4h; electrolysis at a Ni(OH)2 anode and a steel cathode, current - 2 A, cell voltage - 2.0 V; | 90% |
| Conditions | Yield |
|---|---|
| With aluminum oxide; hydroxylamine hydrochloride; methanesulfonyl chloride at 100℃; for 0.75h; | 95% |
| With ammonium hydroxide; N-Bromosuccinimide at 0℃; for 0.166667h; | 94% |
| With hydroxylamine hydrochloride; methanesulfonyl chloride In neat (no solvent) at 70℃; for 2h; | 91% |
- 541-35-5
butanamide
- 603-35-0
triphenylphosphine
A
- 109-74-0
propyl cyanide
B
- 791-28-6
Triphenylphosphine oxide
| Conditions | Yield |
|---|---|
| With aluminum oxide; LutClO4 In dichloromethane constant current electrolysis; | A 95% B n/a |
| Conditions | Yield |
|---|---|
| With aluminum oxide; methanesulfonyl chloride at 100℃; for 0.0833333h; | 95% |
| With N,N-dimethyl-formamide at 135℃; for 48h; | 76% |
| Conditions | Yield |
|---|---|
| With nitrogen; ammonia at 240℃; Catalytic behavior; Heating; | 94% |
| With ammonia at 230℃; Inert atmosphere; | 86% |
| With potassium hydroxide; ammonium bicarbonate; (Bu4N)2S2O8; copper(II) formate; nikel(II) formate In isopropyl alcohol at 25℃; for 2h; | 85% |
| Conditions | Yield |
|---|---|
| With ammonia at 220℃; for 40h; Autoclave; | 94% |
- 5775-76-8, 5780-42-7, 628-79-5
valeraldoxime
- 1885-29-6
anthranilic acid nitrile
A
- 109-74-0
propyl cyanide
B
- 28144-70-9
anthranilic acid amide
| Conditions | Yield |
|---|---|
| With linear poly(4-vinylpyridine) supported [Cp*IrCl2]2 complex by coordinative immobilization In tert-Amyl alcohol at 125℃; for 15h; Schlenk technique; Inert atmosphere; | A n/a B 93% |
| Conditions | Yield |
|---|---|
| With ammonia; zinc(II) oxide at 420℃; | A 92.2% B n/a |
| With ammonia; zinc(II) oxide at 340℃; Product distribution; 1:4 molar ratio n-butyl alcohol/NH3, other temperature (300-420 deg C), other catalyst (oxidized form of SMS-4 Zn-Cr-O);; | A 86.7% B 6% |
| Conditions | Yield |
|---|---|
| With lead acetate In dichloromethane for 12h; Catalytic behavior; Solvent; Reagent/catalyst; Time; Reflux; | 92% |
| With pyridine; <(chlorosulfinyloxy)methylene>dimethylammonium chloride In dichloromethane for 6h; Ambient temperature; | 70% |
| With phosphorus pentoxide |
Butyronitrile Consensus Reports
Reported in EPA TSCA Inventory. Cyanide and its compounds are on the Community Right-To-Know List.
Butyronitrile Standards and Recommendations
NIOSH REL: (Nitriles) TWA 22 mg/m3
DOT Classification: 3; Label: Flammable Liquid, Poison
Butyronitrile Specification
The IUPAC name of this chemical is Butyronitrile, and its cas register number is 109-74-0. This is a kind of colorless liquid, and is complete soluble in alcohol, ether, dimethylformamide, while insoluble in water. As to its product categories, there are many, such as organics. This is combustible and you should keep it in the inflammables area, away from the substance, such as strong acids, strong bases, strong oxidizing agents and strong reducing agents.
The characteristics of this chemical are as following: (1)XLogP3: 0.5; (2)H-Bond Acceptor: 1; (3)Rotatable Bond Count: 1; (4)Exact Mass: 69.057849; (5)MonoIsotopic Mass: 69.057849; (6)Topological Polar Surface Area: 23.8; (7)Heavy Atom Count: 5; (8)Complexity: 47.9; (9)Covalently-Bonded Unit Count: 1; (10)Index of Refraction: 1.382; (11)Molar Refractivity: 20.49 cm3; (12)Molar Volume: 87.9 cm3; (13)Polarizability: 8.12 ×10-24 cm3; (14)Surface Tension: 26.5 dyne/cm; (15)Density: 0.785 g/cm3; (16)Flash Point: 16.7 °C; (17)Enthalpy of Vaporization: 33.68 kJ/mol; (18)Boiling Point: 117.3 °C at 760 mmHg; (19)Vapour Pressure: 17.5 mmHg at 25°C.
Use of Butyronitrile: Butyronitrile could react with phosphorochloridic acid diethyl ester to produce (1-cyano-propyl)-phosphonic acid diethyl ester, in the following condtion: reagent: LDA, aq. HCl; solvent: tetrahydrofuran, hexane; reaction temp.: -78//-78 - 0 ℃; reaction time: 30 min//15 min; field: 98%.
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Producing method of Butyronitrile: 4-methyl-quinoline could react to produce Benzo(e)pyrene and 1-(4-methyl-quinolin-2-yl)-butan-1-ol, in the following condtion: reagent: conc. H2SO4, hydroxylamine-O-sulphonic acid; solvent: H2O; catalytic agent: FeSO4.7H2O; reaction time: 2 hours; reaction temp.: 80℃; field: 0.1%.
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Following are the usage information: It could be used in the organic synthesis material, solvent, and pharmaceutic intermediate, and also in the fined chemicals; It could also be the important material in synthesis of chemicals.
When you are dealing with this chemical, you should be very cautious. This is a kind of toxic chemical, and it may at low levels cause damage to health; And it is also flammable. What's more, if by inhalation, in contact with skin and if swallowed, people will be hurt seriously. So you had better take the following instructions while using. Wear suitable protectible clothes and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible)
Additionally, you could obtain the molecular structure through converting the following datas:
Canonical SMILES: CCCC#N
InChI: InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3
InChIKey: KVNRLNFWIYMESJ-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LDLo | oral | 20mg/kg (20mg/kg) | Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969. | |
| frog | LDLo | subcutaneous | 3100mg/kg (3100mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: TREMOR | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899. |
| guinea pig | LDLo | skin | 100mg/kg (100mg/kg) | Kodak Company Reports. Vol. 21MAY1971, | |
| guinea pig | LDLo | subcutaneous | 100mg/kg (100mg/kg) | Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 153, Pg. 895, 1911. | |
| mouse | LC50 | inhalation | 249ppm/1H (249ppm) | LIVER: OTHER CHANGES | Clinical Toxicology. Vol. 18, Pg. 991, 1981. |
| mouse | LD50 | intraperitoneal | 38mg/kg (38mg/kg) | SENSE ORGANS AND SPECIAL SENSES: CORNEAL DAMAGE: EYE BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Toxicology and Applied Pharmacology. Vol. 59, Pg. 589, 1981. |
| mouse | LD50 | oral | 27689ug/kg (27.689mg/kg) | Nippon Eiseigaku Zasshi. Japanese Journal of Hygiene. Vol. 39, Pg. 423, 1984. | |
| rabbit | LD50 | skin | 500uL/kg (0.5mL/kg) | Union Carbide Data Sheet. Vol. 5/17/1960, | |
| rabbit | LDLo | intravenous | 980mg/kg (980mg/kg) | Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 153, Pg. 895, 1911. | |
| rabbit | LDLo | oral | 50mg/kg (50mg/kg) | Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969. | |
| rabbit | LDLo | subcutaneous | 10mg/kg (10mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899. |
| rat | LCLo | inhalation | 1000ppm/4H (1000ppm) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. | |
| rat | LD50 | intraperitoneal | 50mg/kg (50mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION | "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4873, 1982. |
| rat | LD50 | oral | 50mg/kg (50mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION LUNGS, THORAX, OR RESPIRATION: DYSPNEA | "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4873, 1982. |
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