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| CAS No.: | 91054-33-0 |
|---|---|
| Name: | 2-ACETYLBENZENECARBONITRILE |
| Molecular Structure: | |
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| Formula: | C9H7NO |
| Molecular Weight: | 145.161 |
| Synonyms: | Benzonitrile,o-acetyl- (6CI,7CI);2-Acetylbenzonitrile;2'-Cyanoacetophenone; |
| Density: | 1.11g/cm3 |
| Melting Point: | 46-48°C |
| Boiling Point: | 285.1 °C at 760 mmHg |
| Flash Point: | 126.2 °C |
| Hazard Symbols: | R20/21/22:; R36/37/38:; |
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 3439 |
| PSA: | 40.86000 |
| LogP: | 1.76088 |
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Specification
The 2-Acetylbenzenecarbonitrile with the CAS number 91054-33-0 is also called Benzonitrile, 2-acetyl-. Both the systematic name and IUPAC name are 2-acetylbenzonitrile. Its molecular formula is C9H7NO. This chemical belongs to the following product categories: (1)Nitrile; (2)Acetylgroup; (3)Aromatic Nitriles.
The properties of the 2-Acetylbenzenecarbonitrile are: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.87; (5)ACD/BCF (pH 5.5): 2.71; (6)ACD/BCF (pH 7.4): 2.71; (7)ACD/KOC (pH 5.5): 70.98; (8)ACD/KOC (pH 7.4): 70.98; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 40.69 cm3; (15)Molar Volume: 129.8 cm3; (16)Polarizability: 16.13×10-24cm3; (17)Surface Tension: 45 dyne/cm; (18)Enthalpy of Vaporization: 52.41 kJ/mol; (19)Vapour Pressure: 0.00286 mmHg at 25°C.
Uses: This chemical can prepare 2-cyano-benzoic acid. This reaction needs reagent N-bromophthalimide, Hg(OAc)2 and solvent CHCl3 at temperature of 20 °C. The reaction time is 1.5 hours. The yield is 92%.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccccc1C(=O)C
(2)InChI: InChI=1/C9H7NO/c1-7(11)9-5-3-2-4-8(9)6-10/h2-5H,1H3
(3)InChIKey: UZSGWJQJDLCCFN-UHFFFAOYAI