Benzeneacetonitrile,4-nitro-

The p-Nitrophenylacetonitrile, with the CAS registry number 555-21-5, has the IUPAC name of 2-(4-nitrophenyl)acetonitrile. For being a kind of cream to yellow crystalline powder, it is insoluble in water while soluble in ethanol, diethyl ether, chloroform and benzene. As to its usage, it is usually applied in organic synthesis, with its product categories including Fine chemical & Intermediates;benzene derivative.

The characteristics of this chemical are as below: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 4.64; (6)ACD/BCF (pH 7.4): 4.64; (7)ACD/KOC (pH 5.5): 104.32; (8)ACD/KOC (pH 7.4): 104.32; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 69.61; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 42.26 cm³; (15)Molar Volume: 127.4 cm³; (16)Polarizability: 16.75×10^-24 cm³; (17)Surface Tension: 55.3 dyne/cm; (18)Density: 1.272 g/cm³; (19)Flash Point: 157.2 °C; (20)Enthalpy of Vaporization: 57.94 kJ/mol; (21)Boiling Point: 336.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000113 mmHg at 25°C; (23)Exact Mass: 162.042927; (24)MonoIsotopic Mass: 162.042927; (25)Topological Polar Surface Area: 69.6; (26)Heavy Atom Count: 12; (27)Complexity: 205; (28)Covalently-Bonded Unit Count: 1.

Production method of this chemical: p-nitrophenylthioacetamide could react to produce p-Nitrophenylacetonitrile. This reaction happens in the presence of the reagent of bis(tri-n-butyltin) oxide and the solvent of benzene, and it requires the reaction time of 30 min, with the yield of 94%.

Use of this chemical: p-Nitrophenylacetonitrile could react with ethanol to produce (4-nitro-phenyl)-acetic acid ethyl ester. And this reaction could happen in the presence of reagent of chlorotrimethylsilane, and it requires the reaction time of 4 hours and the reaction temp. of 50 ℃.

When you are dealing with this chemical, you should be cautious. For being harmful which may cause damage to health, it is irritating to eyes, respiratory system and skin and it will be dangerous if by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing and gloves, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then do remember not to breathe dust.

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: C1=CC(=CC=C1CC#N)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
(3)InChIKey: PXNJGLAVKOXITN-UHFFFAOYSA-N 

Below are the toxicity information of this chemical: