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3544-25-0

Basic Information
CAS No.: 3544-25-0
Name: 4-Aminophenylacetonitrile
Article Data: 79
Molecular Structure:
Molecular Structure of 3544-25-0 (4-Aminophenylacetonitrile)
Formula: C8H8N2
Molecular Weight: 132.165
Synonyms: (4-Aminophenyl)acetonitrile;(p-Aminophenyl)acetonitrile;2-(4-Aminophenyl)acetonitrile;4-Aminophenylacetonitrile;4-Amino phenylacetonitrile;
EINECS: 222-587-4
Density: 1.12 g/cm3
Melting Point: 45-48 °C(lit.)
Boiling Point: 312 °C at 760 mmHg
Flash Point: 136.3 °C
Solubility: slightly soluble in water
Appearance: yellow to brown crystalline powder, crystals
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22
Safety: 36/37
Transport Information: UN 3276
PSA: 49.81000
LogP: 1.91608
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    4-Aminophenylacetonitrile

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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 C8H8N2 and 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