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3-Aminocrotononitrile

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Name

3-Aminocrotononitrile

EINECS 214-266-2
CAS No. 1118-61-2 Density 0.965 g/cm3
PSA 49.81000 LogP 1.07278
Solubility Very soluble in water, soluble in ethanol. Melting Point 79-81 °C
Formula C4H6N2 Boiling Point 276.3 °C at 760 mmHg
Molecular Weight 82.105 Flash Point 120.9 °C
Transport Information UN 3439 6.1/PG 3 Appearance Yellowish flakes
Safety 22-24/25-29-36/37 Risk Codes 22-20/21/22
Molecular Structure Molecular Structure of 1118-61-2 (3-Aminocrotononitrile) Hazard Symbols HarmfulXn
Synonyms

Crotononitrile,3-amino- (6CI,7CI,8CI);3-Amino-2-butenenitrile;3-Amino-3-methylacrylonitrile;3-Aminocrotonitrile;NSC 102759;b-Aminocrotonitrile;b-Aminocrotononitrile;

Article Data 21

3-Aminocrotononitrile Specification

The IUPAC name of 3-Aminocrotononitrile is (E)-3-aminobut-2-enenitrile . With the CAS registry number 1118-61-2, it is also named as 2-Butenenitrile, 3-amino- . It is yellowish flakes which belongs to intermediates of dyes and pigments. It is used as intermediate for the syntheses of heterocycles (e.g. pyridines and pyrimidines) and for the production of polyurethane). It is used in the pharmaceutical (e.g. production of sulfsomizole) and dyestuff industries.

This substance can also be used to prepare other chemicals. For example: 1. It reacts with 5-formyl-furan-2-carboxylic acid methyl ester to get 5-(2-cyano-3-oxo-but-1-enyl)-furan-2-carboxylic acid methyl ester .

2. It also can react with 2,6-dithioxo-4-m-tolyl-3,6-dihydro-2H-[1,3]thiazine-5-carbonitrile to obtaine 5-Cyano-2-cyanomethyl-2-methyl-4-(3-tolyl)-2,3-dihydro-1,3-thiazine-6(6H)-thione .

The 3-Aminocrotononitrile is harmful by inhalation, in contact with skin and if swallowed. So do not breathe dust and avoid contact with skin and eyes. Do not empty into drains. If you want to contact this product, you must wear suitable protective clothing and gloves. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.01 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -0.01 ; (4)ACD/LogD (pH 7.4): 0 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 23.42 ; (8)ACD/KOC (pH 7.4): 23.97 ; (9)#H bond acceptors: 2 ; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.474 ; (13)Molar Refractivity: 23.92 cm3 ; (14)Molar Volume: 85 cm3 ; (15)Polarizability: 9.48×10-24 cm3 ; (16)Surface Tension: 38.6 dyne/cm ; (17)Enthalpy of Vaporization: 51.48 kJ/mol ; (18)Vapour Pressure: 0.00484 mmHg at 25°C. People can use the following data to convert to the molecule structure. SMILES: N#C\C=C(/N)C; InChI: InChI=1/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3/b4-2-.

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