4-Aminobenzyl cyanide supplier

Name
4-Aminophenylacetonitrile
EINECS 222-587-4
CAS No. 3544-25-0
Article Data79
CAS DataBase
Density 1.12 g/cm³
Solubility slightly soluble in water
Melting Point 45-48 °C(lit.)
Formula C₈H₈N₂
Boiling Point 312 °C at 760 mmHg
Molecular Weight 132.165
Flash Point 136.3 °C
Transport Information UN 3276
Appearance yellow to brown crystalline powder, crystals
Safety 36/37
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols Xn
Synonyms (4-Aminophenyl)acetonitrile;(p-Aminophenyl)acetonitrile;2-(4-Aminophenyl)acetonitrile;4-Aminophenylacetonitrile;4-Amino phenylacetonitrile;
PSA 49.81000
LogP 1.91608

4-Aminobenzyl cyanide Specification

The Benzeneacetonitrile, 4-amino-, with the CAS registry number 3544-25-0, is also known as (4-Aminophenyl)acetonitrile. It belongs to Aromatic Nitriles, Phenyls PhenylHet. Its EINECS number is 222-587-4. This chemical's molecular formula is C₈H₈N₂and molecular weight is 132.16. What's more, its IUPAC name is called 2-(4-aminophenyl)acetonitrile.

Physical properties of Benzeneacetonitrile, 4-amino- are: (1)ACD/LogP: 0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.14; (5)ACD/LogD (pH 7.4): 0.17; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 27.81; (9)ACD/KOC (pH 7.4): 29.34; (10)#H bond acceptors: 2; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 2; (13)Polar Surface Area: 27.03 Å²; (14)Index of Refraction: 1.592; (15)Molar Refractivity: 39.95 cm³; (16)Molar Volume: 117.9 cm³; (17)Surface Tension: 52.8 dyne/cm; (18)Density: 1.12 g/cm³; (19)Flash Point: 136.3 °C; (20)Enthalpy of Vaporization: 55.3 kJ/mol; (21)Boiling Point: 312 °C at 760 mmHg; (22)Vapour Pressure: 0.000544 mmHg at 25°C.

Uses of Benzeneacetonitrile, 4-amino-: it can be used to produce acetic acid-(4-cyanomethyl-anilide) at the ambient temperature. It will need reagent triethanolamine and solvent dimethylformamide with reaction time of 16 hours. The yield is about 71%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When using it, you should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: C1=CC(=CC=C1CC#N)N
(2)InChI: InChI=1S/C8H8N2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5,10H2
(3)InChIKey: YCWRFIYBUQBHJI-UHFFFAOYSA-N

Product Name

4-Aminophenylacetonitrile

4-Aminobenzyl cyanide Specification

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