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Propanenitrile,3-[(phenylmethyl)amino]-

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Name

Propanenitrile,3-[(phenylmethyl)amino]-

EINECS 211-890-7
CAS No. 706-03-6 Density 1.017 g/cm3
PSA 35.82000 LogP 2.08078
Solubility N/A Melting Point 70 °C
Formula C10H12N2 Boiling Point 301.4 °C at 760 mmHg
Molecular Weight 160.219 Flash Point 136.1 °C
Transport Information UN 3276 Appearance N/A
Safety 26-37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 706-03-6 (3-(BENZYLAMINO)PROPIONITRILE) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

Propionitrile,3-(benzylamino)- (6CI,7CI,8CI);(2-Cyanoethyl)(phenylmethyl)amine;3-(Benzylamino)propanenitrile;3-(Benzylamino)propionitrile;3-[(Phenylmethyl)amino]propanenitrile;Benzyl(2-cyanoethyl)amine;N-(2-Cyanoethyl)benzylamine;N-(2-Nitrilethyl)benzylamine;N-Benzyl-2-cyanoethylamine;b-(Benzylamino)propionitrile;

Article Data 68

Propanenitrile,3-[(phenylmethyl)amino]- Specification

The CAS registry number of Propanenitrile,3-[(phenylmethyl)amino]- is 706-03-6. It belongs to the product categories of Cyanides/Nitriles; Nitrogen Compounds. This chemical is also named as (β-Cyanoethyl)benzylamine. Its EINECS registry number is 211-890-7. In addition, its molecular formula is C10H12N2 and molecular weight is 160.22. Its systematic name and IUPAC name are the same which is called 3-(benzylamino)propanenitrile.

Physical properties about Propanenitrile,3-[(phenylmethyl)amino]- are: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.62; (4)ACD/LogD (pH 7.4): 0.91; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.51; (7)ACD/KOC (pH 5.5): 1.7; (8)ACD/KOC (pH 7.4): 57.15; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.529; (13)Molar Refractivity: 48.57 cm3; (14)Molar Volume: 157.4 cm3; (15)Surface Tension: 41.5 dyne/cm; (16)Density: 1.017 g/cm3; (17)Flash Point: 136.1 °C; (18)Enthalpy of Vaporization: 54.15 kJ/mol; (19)Boiling Point: 301.4 °C at 760 mmHg; (20)Vapour Pressure: 0.00106 mmHg at 25°C.

Preparation: this chemical can be prepared by acrylonitrile and benzylamine by heating. This reaction will need reagent hydroquinone. The yield is about 88 %.

Propanenitrile,3-[(phenylmethyl)amino]- can be prepared by acrylonitrile and benzylamine

Uses of Propanenitrile,3-[(phenylmethyl)amino]-: it can be used to produce N-benzyl-b-alanine. This reaction is a kind of Hydrolysis. It will need reagents BaCO3, H2O with reaction time of 28 days. The yield is about 100 %.

Propanenitrile,3-[(phenylmethyl)amino]- can be used to produce N-benzyl-b-alanine

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCNCc1ccccc1
(2)InChI: InChI=1/C10H12N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2
(3)InChIKey: MWTGBAURSCEGSL-UHFFFAOYAX

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