CAS No.75-05-8,Acetonitrile Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	75-05-8
Name:	Acetonitrile
Article Data:	695
Cas Database

Formula:	C₂H₃N
Molecular Weight:	41.0525
Synonyms:	Acetonitrilecluster;Cyanomethane;Ethanenitrile;Ethyl nitrile;Methane, cyano-;Methanecarbonitrile;Methyl cyanide;Methyl cyanide (MeCN);NSC 7593;
EINECS:	200-835-2
Density:	0.747 g/cm³
Melting Point:	-46 °C
Boiling Point:	63.452 °C at 760 mmHg
Flash Point:	5.556 °C
Solubility:	miscible with water
Appearance:	Clear liquid
Hazard Symbols:	F, Xn, Xi, T
Risk Codes:	11-36-20/21/22-10-36/37/38-23/24/25-41-24-20/22
Safety:	16-36/37-45-36/37/39-27-26-36
Transport Information:	UN 1993 3/PG 3
PSA:	23.79000
LogP:	0.52988

Synthetic route

: 75-07-0
acetaldehyde

acetonitrile: acetonitrile

Conditions

Conditions	Yield
With N-(4-sulphonic acid)butylpyridinium hydrogen sulphate; C9H13NO3S2H3NOH(1+)*HO4S(1-) In para-xylene at 120℃; under 760.051 Torr; for 2h; Catalytic behavior; Temperature; Time; Green chemistry;	100%
With PhNHCO2NH2*TsOH In toluene for 0.5h; Condensation; elimination; Heating;	87%
With K2Co4[WZn3(H2O)2][ZnW9O34]2*53H2O; ammonia; dihydrogen peroxide In water at 20℃; for 6h;	100 %Spectr.

: 10442-39-4
tetra-n-butylammonium cyanide

: 333-27-7
methyl trifluoromethanesulfonate

: 75-05-8
acetonitrile

Conditions

Conditions	Yield
In chloroform-d1; dichloromethane at 20℃; for 0.0833333h; Product distribution; Further Variations:; Reaction partners;	100%

: NiOs3H3(1+)*C5H5(1-)*8CO*CH3CN=(C5H5)NiOs3H3(CO)8(CH3CN)

: 201230-82-2
carbon monoxide

A: NiOs3H3(1+)*C5H5(1-)*9CO=(C5H5)NiOs3H3(CO)9

B: 75-05-8
acetonitrile

Conditions

Conditions	Yield
In hexane The complex is refluxed in hexane for 3 min. A slow current of CO is passed through the soln.; The reaction soln. was filtered and concd. to small vol. under reduced pressure then subjected to preparative thin layer chromy. (silica gel; light petroleum/diethyl ether).;	A 100% B n/a

...Expand

: NiOs3H3(1+)*C5H5(1-)*8CO*CH3CN=(C5H5)NiOs3H3(CO)8(CH3CN)

: 603-35-0
triphenylphosphine

A: NiOs3H3(1+)*C5H5(1-)*8CO*P(C6H5)3=(C5H5)NiOs3H3(CO)8(P(C6H5)3)

B: 75-05-8
acetonitrile

Conditions

Conditions	Yield
In hexane The complex and a slight excess of Pp is refluxed in hexane (N2) for 3 min.; The reaction soln. was filtered and concd. to small vol. under reduced pressure then subjected to preparative thin layer chromy. (silica gel; light petroleum/diethyl ether).;	A 100% B n/a

...Expand

: 64-17-5
ethanol

: 75-05-8
acetonitrile

Conditions

Conditions	Yield
With air; silico-aluminophosphate; ammonia; water at 350℃; Product distribution; Mechanism; other reagents, var. temperature;	99%
With ammonia; hydrogen at 279.84℃; Reagent/catalyst; Temperature; Flow reactor;	96%
With ammonia; oxygen at 350 - 370℃; Catalytic behavior; Temperature; Reagent/catalyst; Gas phase;	74%

: 60-35-5
acetamide

: 18306-29-1
bis(trimethylsilyl)sulphate

A: 107-46-0
Hexamethyldisiloxane

B: N-(trimethylsilyl) acetimidate

C: 75-05-8
acetonitrile

D: acetamide sulfate

Conditions

Conditions	Yield
Dehydration; sulfation; silylation; Heating;	A 69% B 5% C 94% D 99%

...Expand

: 372-09-8
cyanoacetic acid

: 75-05-8
acetonitrile

Conditions

Conditions	Yield
copper(I) oxide In N,N-dimethyl-formamide at 110 - 120℃; for 0.5h; Product distribution / selectivity;	98.3%
copper(I) oxide In dimethyl sulfoxide at 110 - 120℃; for 0.5h; Product distribution / selectivity;	95%
zinc at 110 - 120℃; for 3h; Product distribution / selectivity;	93.1%
iron(III) chloride In N,N-dimethyl-formamide at 110 - 120℃; for 0.5h; Product distribution / selectivity;	92.7%
Raney nickel In N,N-dimethyl-formamide at 110 - 120℃; for 3h; Product distribution / selectivity;	89.8%

: 80490-53-5
4-decyl-4-hydroxy-3-methylisoxazoline-5-one

A: 80490-57-9
2-ketododecanoic acid

B: 75-05-8
acetonitrile

Conditions

Conditions	Yield
With 2,6-dichloro-benzonitrile In benzene for 0.5h; Heating;	A 98% B n/a

: 80490-54-6
4-dodecyl-4-hydroxy-3-methylisoxazoline-5-one

A: 25575-65-9
2-oxotetradecanoic acid

B: 75-05-8
acetonitrile

Conditions

Conditions	Yield
With 2,6-dichloro-benzonitrile In benzene for 0.5h; Heating;	A 98% B n/a

: 15038-48-9, 17731-95-2
fac-[Mo(CO)3(acetonitrile)3]

: 2-{N,N-bis(2-diphenylphosphinoethyl)amino}-tetrahydro-2H-1,3,2-oxazaphosphorin-2-oxide

: ((+/-)-2-{N,N-bis(2-diphenylphosphinoethyl)amino}-tetrahydro-2H-1,3,2-oxazaphosphorin-2-oxide-P,P',N)-{tricarbonylmolybdenum(0)}*0.5THF

B: 75-05-8
acetonitrile

Conditions

Conditions	Yield
In tetrahydrofuran exclusion of air and moisture; addn. of soln. of org. compd. in THF to soln. of Mo-compd. in THF with stirring, refluxing (8 h), cooling (room temp.); filtn., washing (pentane), drying (2 h, vac.); elem. anal.;	A 96.2% B n/a

...Expand

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Consensus Reports

Related NITRILES propionitrile, BUTYRONITRILE
Related compounds acetic acid, acetamide, ethylamine

Specification

The Acetonitrile, with the register number 75-05-8, is a kind of colorless transparent liquid. Acetonitrile is the chemical compound with the formula CH₃CN. It also can be called Cyanomethane and Methyl cyanide . It is produced mainly as a byproduct of acrylonitrile manufacture, and can also be produced by many other methods, but these are of no commercial importance as of 2002. Starting in October 2008, the worldwide supply of Acetonitrile was low because Chinese production was shut down for the Olympics. In inorganic chemistry, acetonitrile is employed as a solvent and often an easily displaceable ligand. It has only a modest toxicity, but it can be metabolised to produce hydrogen cyanide (see below), which is the source of the observed toxic effects. In common with other nitriles, acetonitrile can be metabolised in microsomes, especially in the liver, to produce hydrogen cyanide, as was first shown by Pozzani et al.

Physical properties about Acetonitrile are: (1)ACD/LogP: -0.334; (2)ACD/LogD (pH 5.5): -0.33; (3)ACD/LogD (pH 7.4): -0.33; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5):15.68; (7)ACD/KOC (pH 7.4): 15.68; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.331; (10)Molar Refractivity: 11.228 cm³; (11)Molar Volume: 54.932 cm³; (12)Polarizability: 4.451 10-24cm³; (13)Surface Tension: 22.7880001068115 dyne/cm; (14)Density: 0.747 g/cm³; (15)Flash Point: 5.556 °C; (16)Enthalpy of Vaporization: 29.75 kJ/mol; (17)Boiling Point: 63.452 °C at 760 mmHg; (18)Vapour Pressure: 170.996002197266 mmHg at 25°C

Uses of Acetonitrile: Acetonitrile is used mainly as a solvent in the purification of butadiene in refineries. It is widely used in battery applications because of its relatively high dielectric constant and ability to dissolve electrolytes. For similar reasons it is a popular solvent in cyclic voltammetry.Industrially, it is used as a solvent for the manufacture of pharmaceuticals and photographic film.

When you are using this chemical, please be cautious about it as the following:
1. Keep away from sources of ignition - No smoking;
2. Wear suitable protective clothing and gloves;
3. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
4. Wear suitable protective clothing, gloves and eye/face protection;
5. Take off immediately all contaminated clothing;
6. Wear suitable protective clothing;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C2H3N/c1-2-3/h1H3;
(2)InChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N;
(3)SmilesC(C)#N;

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LC50	inhalation	18gm/m3 (18000mg/m3)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 16, 1982.
cat	LD50	oral	200mg/kg (200mg/kg)		Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.
child	TDLo	oral	800mg/kg (800mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: NAUSEA OR VOMITING	American Journal of Emergency Medicine. Vol. 9, Pg. 268, 1991.
dog	LCLo	inhalation	16000ppm/4H (16000ppm)		Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
frog	LDLo	subcutaneous	9100mg/kg (9100mg/kg)	LUNGS, THORAX, OR RESPIRATION: DYSPNEA PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899.
guinea pig	LC50	inhalation	5655ppm/4H (5655ppm)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BLOOD: HEMORRHAGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
guinea pig	LD50	oral	177mg/kg (177mg/kg)		Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
human	TCLo	inhalation	160ppm/4H (160ppm)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	"Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 65, 1969.
mammal (species unspecified)	LD50	oral	1670mg/kg (1670mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 39(4), Pg. 86, 1974.
man	TDLo	oral	64mg/kg (64mg/kg)	BEHAVIORAL: EXCITEMENT	Journal of Toxicology, Clinical Toxicology. Vol. 29, Pg. 447, 1991.
man	TDLo	oral	571mg/kg (571mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Acta Pharmacologica et Toxicologica, Supplementun. Vol. 41, Pg. 340, 1977.
mouse	LC50	inhalation	2693ppm/1H (2693ppm)	LIVER: OTHER CHANGES	Clinical Toxicology. Vol. 18, Pg. 991, 1981.
mouse	LD50	intraperitoneal	175mg/kg (175mg/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	intravenous	612mg/kg (612mg/kg)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 16, 1982.
mouse	LD50	oral	269mg/kg (269mg/kg)		Archives of Toxicology. Vol. 55, Pg. 47, 1984.
mouse	LD50	subcutaneous	4480mg/kg (4480mg/kg)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 16, 1982.
rabbit	LC50	inhalation	2828ppm/4H (2828ppm)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BLOOD: HEMORRHAGE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
rabbit	LD50	oral	50mg/kg (50mg/kg)		Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.
rabbit	LD50	skin	> 2gm/kg (2000mg/kg)		International Journal of Toxicology. Vol. 19, Pg. 363, 2000.
rabbit	LDLo	subcutaneous	105mg/kg (105mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 36, Pg. 455, 1929.
rat	LC50	inhalation	7551ppm/8H (7551ppm)	BLOOD: HEMORRHAGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
rat	LD50	intraperitoneal	850mg/kg (850mg/kg)		Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
rat	LD50	intravenous	1680mg/kg (1680mg/kg)		Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
rat	LD50	oral	2460mg/kg (2460mg/kg)		Union Carbide Data Sheet. Vol. 3/18/1965,
rat	LD50	parenteral	1100mg/kg (1100mg/kg)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 16, 1982.
rat	LD50	subcutaneous	3500mg/kg (3500mg/kg)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 16, 1982.
women	TDLo	oral	500mg/kg (500mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP BEHAVIORAL: COMA	Postgraduate Medical Journal. Vol. 73, Pg. 299, 1997.

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