2-[N-(2-Cyanoethyl)anilino]ethyl acetate supplier

Name
2-[N-(2-Cyanoethyl)anilino]ethyl acetate
EINECS 244-740-4
CAS No. 22031-33-0
Density 1.123 g/cm³
Solubility Soluble in water and ethanol, ether and other organic solvents
Melting Point
Formula C₁₃H₁₆N₂O₂
Boiling Point 392.8 °C at 760 mmHg
Molecular Weight 232.282
Flash Point 191.3 °C
Transport Information
Appearance Colorless to white crystals
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Propionitrile,3-(N-2-hydroxyethylanilino)-, acetate (6CI);Propionitrile,3-[N-(2-hydroxyethyl)anilino]-, acetate (ester) (8CI);N-(2-Acetoxyethyl)-N-(2-cyanoethyl)aniline;N-(b-Acetoxyethyl)-N-(b-cyanoethyl)aniline;N-Cyanoethyl-N-acetoxyethylaniline;
PSA 53.33000
LogP 1.96978

2-[N-(2-Cyanoethyl)anilino]ethyl acetate Specification

The Propanenitrile,3-[[2-(acetyloxy)ethyl]phenylamino]- is an organic compound with the formula C₁₃H₁₆N₂O₂. The IUPAC name of this chemical is 2-[N-(2-cyanoethyl)anilino]ethyl acetate. With the CAS registry number 22031-33-0 and EINECS 244-740-4, it is also named as Aniline, N-acetoxyethyl-N-cyanoethyl-. The other registry number is 161356-12-3. It is colorless to white crystal which is soluble in water and ethanol, ether and other organic solvents. Additionally, this chemical is used as intermediate of dyes, such as used to produce disperse orange 30.

The other characteristics of Propanenitrile,3-[[2-(acetyloxy)ethyl]phenylamino]- can be summarized as: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.6; (4)ACD/LogD (pH 7.4): 1.62; (5)ACD/BCF (pH 5.5): 9.48; (6)ACD/BCF (pH 7.4): 10.09; (7)ACD/KOC (pH 5.5): 170.94; (8)ACD/KOC (pH 7.4): 182.07; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.545; (13)Molar Refractivity: 65.41 cm³; (14)Molar Volume: 206.8 cm³; (15)Polarizability: 25.93×10^-24 cm³; (16)Surface Tension: 46.9 dyne/cm; (17)Enthalpy of Vaporization: 64.26 kJ/mol; (18)Vapour Pressure: 2.24E-06 mmHg at 25°C; (19)Rotatable Bond Count: 7; (20)Exact Mass: 232.121178; (21)MonoIsotopic Mass: 232.121178; (22)Topological Polar Surface Area: 53.3; (23)Heavy Atom Count: 17; (24)Complexity: 276.

People can use the following data to convert to the molecule structure.
1. SMILES:N#CCCN(c1ccccc1)CCOC(=O)C
2. InChI:InChI=1/C13H16N2O2/c1-12(16)17-11-10-15(9-5-8-14)13-6-3-2-4-7-13/h2-4,6-7H,5,9-11H2,1H3
3. InChIKey:RRGWFPOSTSQIQE-UHFFFAOYAO

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	oral	850mg/kg (850mg/kg)	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 30(1), Pg. 50, 1986.
rabbit	LD50	oral	2070mg/kg (2070mg/kg)	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(9), Pg. 32, 1988.
rat	LD50	oral	2070mg/kg (2070mg/kg)	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(9), Pg. 32, 1988.

Product Name

2-[N-(2-Cyanoethyl)anilino]ethyl acetate

2-[N-(2-Cyanoethyl)anilino]ethyl acetate Specification

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