ChemicalBook CAS DataBase List 78-82-0

78-82-0

Name	Isobutyronitrile
CAS	78-82-0
EINECS(EC#)	201-147-5
Molecular Formula	C4H7N
MDL Number	MFCD00001873
Molecular Weight	69.11
MOL File	78-82-0.mol

Synonyms

2-METHYLPROPANENITRILE 2-METHYLPROPIONITRILE ISOBUTYRONITRILE ISOPROPYL CYANIDE ISOPROPYL CYNAIDE 1-Cyano-1-methylethane 2-Cyanopropane 2-methyl-propanenitril 2-methyl-propanoicacinitrile alpha-Methylpropanenitrile Dimethylacetonitrile Isobutanenitrile Isobuttersαurenitril isobutyricacidnitrile Isobutyronitril iso-C3H7CN Isopropylcyanid Isopropylkyanid Isopropylnitrile Propanenitrile,2-methyl-

Chemical Properties

Appearance	colourless liquid
Melting point	-72 °C (lit.)
Boiling point	107-108 °C (lit.)
density	0.770 g/mL at 20 °C(lit.)
vapor density	2.38 (vs air)
vapor pressure	100 mm Hg ( 54.4 °C)
refractive index	n20/D 1.372(lit.)
Fp	39 °F
storage temp.	Flammables area
solubility	slightly soluble in water and acetone, very soluble in alcohol and ether
form	Liquid
color	Clear colorless to light yellow
PH	6 ( in H2O)
Stability:	Stable. Flammable. May form explosive mixtures with air. Incompatible with strong oxidizing agents.
explosive limit	1.6-12.7% (v/v)
Water Solubility	35 g/L (20 ºC)
Merck	14,5156
BRN	1340512
Henry's Law Constant	1.1×10^-1 mol/(m³Pa) at 25℃, Brockbank (2013)
Dielectric constant	23.9（Ambient）
InChI	1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
InChIKey	LRDFRRGEGBBSRN-UHFFFAOYSA-N
SMILES	CC(C)C#N
CAS DataBase Reference	78-82-0(CAS DataBase Reference)
NIST Chemistry Reference	Propanenitrile, 2-methyl-(78-82-0)
EPA Substance Registry System	78-82-0(EPA Substance)

Safety Data

Symbol(GHS)	GHS02,GHS06
Signal word	Danger
Hazard statements	H225-H300+H310+H330
Precautionary statements	P210-P233-P240-P280-P303+P361+P353-P304+P340+P310
Hazard Codes	F,T
Risk Statements	R11:Highly Flammable. R23/24/25:Toxic by inhalation, in contact with skin and if swallowed . R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S9:Keep container in a well-ventilated place . S16:Keep away from sources of ignition-No smoking . S24/25:Avoid contact with skin and eyes . 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 . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) . less more
OEB	A
OEL	TWA: 8 ppm (22 mg/m3)
RIDADR	UN 2284 3/PG 2
WGK Germany	2
RTECS	TZ4900000
Autoignition Temperature	899°F
Hazard Note	Highly Flammable/Toxic
TSCA	Yes
REACH Registrations	Active
HazardClass	3
PackingGroup	II
HS Code	29269095
Storage Class	3 - Flammable liquids
Hazard Classifications	Acute Tox. 2 Dermal Acute Tox. 2 Inhalation Acute Tox. 2 Oral Flam. Liq. 2
Hazardous Substances Data	78-82-0(Hazardous Substances Data)
Toxicity	LD50 (mg/kg): 25 i.p. in mice; 200 orally in rats (Zeller); LD50 orally in male mice: 0.3652 mmol/kg (Tanii) less more

Raw materials And Preparation Products

Hazard Information

General Description

A clear colorless liquid. Flash point 47°F. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.

Reactivity Profile

ISOBUTYRONITRILE(78-82-0) is incompatible with the following: Oxidizers, reducing agents, strong acids & bases .

Air & Water Reactions

Highly flammable. Slightly soluble in water.

Hazard

Toxic by ingestion, inhalation, and skin absorption.

Health Hazard

Poisonous; may be fatal if inhaled, swallowed, or absorbed through skin. Contact may cause burns to skin and eyes. (Non-Specific--Nitriles) Primarily, they are skin and eye irritants. Large doses cause collapse and stop breathing.

Fire Hazard

Vapor may explode if ignited in an enclosed area. Toxic oxides of nitrogen are produced during combustion. ISOBUTYRONITRILE is a flammable/combustible material and may be ignited by heat, sparks, or flames. Vapors may travel to a source of ignition and flash back. Container may explode in heat of fire. Vapor explosion and poison hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard. Hazardous polymerization may not occur.

Chemical Properties

colourless liquid

Uses

Isobutyronitrile can be derived from isobutyraldehyde and is used in organic synthesis and as a gasoline additive.

Uses

Solvent.

Uses

Used in the synthesis of gasoline additives, as a catalyst in the production of polyethylene.

Definition

ChEBI: Isobutyronitrile is an aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. It has a role as a polar aprotic solvent. It is an aliphatic nitrile and a volatile organic compound.

Production Methods

Isobutyronitrile is prepared from isobutyraldehyde by cyanation with ammonia.

Industrial uses

Isobutyronitrile is used in organic synthesis, as a catalyst in the polymerization of ethylene and in the petroleum industry as a gasoline additive.

Metabolism

Thiocyanate was present in the urine of rats dosed orally with isobutyronitrile.

Purification Methods

Shake the nitrile with conc HCl (to remove isonitriles), then with water and aqueous NaHCO3. After a preliminary drying with silica gel or Linde type 4A molecular sieves, it is shaken or stirred with CaH2 until hydrogen evolution ceases, then decanted and distilled from P2O5 (not more than 5g/L, to minimize gel formation) or Drierite (b 101-103o/760mm). Finally it is refluxed with, and slowly distilled from CaH2 (5g/L), taking precautions to exclude moisture. [Beilstein 2 H 294, 2 I 129, 2 II 263, 2 III 655, 2 IV 853.]

Material Safety Data Sheet(MSDS)

Spectrum Detail

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