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CAS No.: | 1885-38-7 |
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Name: | 2-Propenenitrile,3-phenyl-, (2E)- |
Article Data: | 401 |
Cas Database | |
Molecular Structure: | |
Formula: | C9H7N |
Molecular Weight: | 129.161 |
Synonyms: | 2-Propenenitrile,3-phenyl-, (E)-;Cinnamonitrile, (E)- (8CI);(2E)-3-Phenylprop-2-enenitrile;(E)-3-Phenylacrylonitrile;(E)-3-Phenylpropenenitrile;(E)-Cinnamonitrile;NSC77496;trans-3-Phenyl-2-propenenitrile;trans-3-Phenylpropenonitrile;trans-Cinnamonitrile;trans-b-Phenylacrylonitrile; |
EINECS: | 217-552-5 |
Density: | 1.043 g/cm3 |
Melting Point: | 18-20 °C |
Boiling Point: | 263.8 °C at 760 mmHg |
Flash Point: | 105.2 °C |
Solubility: | insoluble in water |
Appearance: | clear colourless to yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
Transport Information: | N/A |
PSA: | 23.79000 |
LogP: | 2.22338 |
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The IUPAC name of 2-Propenenitrile, 3-phenyl-, (2E)- is (E)-3-phenylprop-2-enenitrile. With the CAS registry number 1885-38-7, it is also named as Cinnamonitrile. The product's categories are Miscellaneous; Heterocyclic Compounds. Besides, it is clear colourless to yellow liquid, which should be stored in a tightly sealed container in a cool, dry place. And you should ensure that workplaces have good ventilation or exhaust device. In addition, this chemical is insoluble in water.
The other characteristics of this product can be summarized as: (1)EINECS: 217-552-5; (2)ACD/LogP: 2.32; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.32; (5)ACD/LogD (pH 7.4): 2.32; (6)ACD/BCF (pH 5.5): 34.26; (7)ACD/BCF (pH 7.4): 34.26; (8)ACD/KOC (pH 5.5): 436.77; (9)ACD/KOC (pH 7.4): 436.77; (10)H bond acceptors: 1; (11)H bond donors: 0; (12)Freely Rotating Bonds: 1; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 42.05 cm3; (15)Molar Volume: 123.7 cm3; (16)Surface Tension: 43.8 dyne/cm; (17)Density: 1.043 g/cm3; (18)Flash Point: 105.2 °C; (19)Melting point: 18-20 °C; (20)Enthalpy of Vaporization: 50.16 kJ/mol; (21)Boiling Point: 263.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0101 mmHg at 25 °C.
Preparation of 2-Propenenitrile, 3-phenyl-, (2E)-: you can use Cinnamaldehyde to react with Hydroxylamine hydrochloride with existence of Pyridine. And you will get Aldoxime. Then please use Aldoxime to azeotropic dehydrate with Toluene to get the product. Additionally, this chemical also can be prepared by 3-Phenyl-propenal.
This reaction needs Hydroxylamine hydrochloride, Triethylamine and Acetonitrile by heating for 7.5 hours. The yield is 92 %.
Uses of 2-Propenenitrile, 3-phenyl-, (2E)-: it is an extremely stable nitrile spices. Furthermore, it can react with 1-Phenyl-propan-2-one to get 5-Oxo-3,4-diphenyl-hexanenitrile.
This reaction needs aq. NaOH and Dimethylsulfoxide at ambient temperature for 2 hours. The yield is 82 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:N#C\C=C\c1ccccc1
(2)InChI:InChI=1/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+
(3)InChIKey:ZWKNLRXFUTWSOY-QPJJXVBHBI
(4)Std. InChI:InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+
(5)Std. InChIKey:ZWKNLRXFUTWSOY-QPJJXVBHSA-N