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| CAS No.: | 35704-19-9 |
|---|---|
| Name: | 4-ACETAMIDOBENZONITRILE |
| Article Data: | 118 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H8N2O |
| Molecular Weight: | 160.175 |
| Synonyms: | Acetanilide,4'-cyano- (6CI,7CI);4-Cyanoacetanilide;4'-Cyanoacetanilide;N-(4-Cyanophenyl)acetamide;N-Acetyl-4-cyanoaniline;NSC 88010;p-Acetamidobenzonitrile;p-Cyanoacetanilide; |
| EINECS: | 252-685-2 |
| Density: | 1.16 g/cm3 |
| Melting Point: | 206-208 °C(lit.) |
| Boiling Point: | 392.1 °C at 760 mmHg |
| Flash Point: | 191 °C |
| Appearance: | off-white crystalline powder and chunks |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-28-36/37/39-45 |
| Transport Information: | UN 3276 |
| PSA: | 52.89000 |
| LogP: | 1.58968 |
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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. |