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3-[(2-Hydroxyethyl)(3-methylphenyl)amino]propionitrile

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Name

3-[(2-Hydroxyethyl)(3-methylphenyl)amino]propionitrile

EINECS 204-360-1
CAS No. 119-95-9 Density 1.109 g/cm3
PSA 47.26000 LogP 1.70738
Solubility N/A Melting Point N/A
Formula C12H16N2O Boiling Point 403.2 °C at 760 mmHg
Molecular Weight 204.272 Flash Point 197.6 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 119-95-9 (N-(2-CYANOETHYL)-N-(2-HYDROXYETHYL)-M-TOLUIDINE) Hazard Symbols
Synonyms

Propionitrile,3-[N-(2-hydroxyethyl)-m-toluidino]- (6CI,8CI);3-[N-(2-Hydroxyethyl)-m-toluidino]propionitrile;N-(2-Cyanoethyl)-N-(2-hydroxyethyl)-m-toluidine;N-(Cyanoethyl)-N-(hydroxyethyl)-m-toluidine;N-(b-Cyanoethyl)-N-(b-hydroxyethyl)-M-toluidine;N-Cyanoethyl-N-oxyethyl-m-toluidine;N-b-Cyanoethyl-N-b-hydroxyethyl-3-methylaniline;NSC 329205;

Article Data 1

3-[(2-Hydroxyethyl)(3-methylphenyl)amino]propionitrile Specification

The 3-[(2-Hydroxyethyl)(3-methylphenyl)amino]propionitrile, with the cas registry number 119-95-9 and EINECS registry number 204-360-1, is also called N-(2-Hydroxyethyl)-N-(2-cyanoethyl)-m-toluidine. And the molecular formula of the chemical is C12H16N2O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.29; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 5.43; (6)ACD/BCF (pH 7.4): 6.41; (7)ACD/KOC (pH 5.5): 111.39; (8)ACD/KOC (pH 7.4): 131.47; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 36.26 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 60.73 cm3; (15)Molar Volume: 184.1 cm3; (16)Polarizability: 24.07×10-24cm3; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.109 g/cm3; (19)Flash Point: 197.6 °C; (20)Enthalpy of Vaporization: 69.01 kJ/mol; (21)Boiling Point: 403.2 °C at 760 mmHg; (22)Vapour Pressure: 3.18E-07 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCCN(c1cc(ccc1)C)CCO
(2)InChI: InChI=1/C12H16N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,10,15H,3,7-9H2,1H3
(3)InChIKey: OSNNWHRYDJYFJL-UHFFFAOYAK

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