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4-Acetamidobenzonitrile

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Name

4-Acetamidobenzonitrile

EINECS 252-685-2
CAS No. 35704-19-9 Density 1.16 g/cm3
PSA 52.89000 LogP 1.58968
Solubility N/A Melting Point 206-208 °C(lit.)
Formula C9H8N2O Boiling Point 392.1 °C at 760 mmHg
Molecular Weight 160.175 Flash Point 191 °C
Transport Information UN 3276 Appearance off-white crystalline powder and chunks
Safety 26-28-36/37/39-45 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 35704-19-9 (4-ACETAMIDOBENZONITRILE) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

Acetanilide,4'-cyano- (6CI,7CI);4-Cyanoacetanilide;4'-Cyanoacetanilide;N-(4-Cyanophenyl)acetamide;N-Acetyl-4-cyanoaniline;NSC 88010;p-Acetamidobenzonitrile;p-Cyanoacetanilide;

Article Data 118

4-Acetamidobenzonitrile Specification

The Acetamide,N-(4-cyanophenyl)-, with the CAS registry number 35704-19-9 and EINECS registry number 252-685-2, has the systematic name and IUPAC name of N-(4-cyanophenyl)acetamide. It is a kind of off-white crystalline powder and chunks, and belongs to following the product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. And the molecular formula of the chemical is C9H8N2O.

The characteristics of Acetamide,N-(4-cyanophenyl)- are as followings: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 6.46; (6)ACD/BCF (pH 7.4): 6.46; (7)ACD/KOC (pH 5.5): 132.38; (8)ACD/KOC (pH 7.4): 132.38; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.1 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 44.34 cm3; (15)Molar Volume: 137.7 cm3; (16)Polarizability: 17.57×10-24cm3; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 191 °C; (20)Enthalpy of Vaporization: 64.18 kJ/mol; (21)Boiling Point: 392.1 °C at 760 mmHg; (22)Vapour Pressure: 2.34E-06 mmHg at 25°C. 

Preparation of Acetamide,N-(4-cyanophenyl)-: This chemical can be prepared by acetic acid anhydride and 4-amino-benzonitrile. The reaction will need the menstruum acetic acid and heating. The reaction time is 15 minutes. 

Uses of Acetamide,N-(4-cyanophenyl)-: It can react with 2-methoxy-ethanol to produce 2-methoxyethyl 4-acetylaminobenzimidate hydrochloride. This reaction will need reagent HCl, and the yield is about 67%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Nc1ccc(C#N)cc1)C
(2)InChI: InChI=1/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)
(3)InChIKey: UFKRTEWFEYWIHD-UHFFFAOYAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 470mg/kg (470mg/kg)   Annales Pharmaceutiques Francaises. Vol. 41, Pg. 391, 1983.

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