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| CAS No.: | 28446-68-6 |
|---|---|
| Name: | 4-METHOXYCINNAMONITRILE |
| Article Data: | 42 |
| Molecular Structure: | |
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|
|
| Formula: | C10H9NO |
| Molecular Weight: | 159.188 |
| Synonyms: | Cinnamonitrile,p-methoxy- (6CI,7CI);3-(4-Methoxyphenyl)-2-propenenitrile;3-(p-Anisyl)acrylonitrile;4-Methoxycinnamonitrile;NSC 379284;p-Methoxycinnamonitrile;β-(4-Methoxyphenyl)acrylonitrile;3-(4-Methoxyphenyl)prop-2-enenitrile; |
| EINECS: | 249-022-4 |
| Density: | 1.077 g/cm3 |
| Melting Point: | 50-55 °C |
| Boiling Point: | 327.8 °C at 760 mmHg |
| Flash Point: | 131.6 °C |
| Appearance: | Clear yellow liquid after melting |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22 |
| Safety: | 36 |
| PSA: | 33.02000 |
| LogP: | 2.23198 |
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Specification
The 2-Propenenitrile,3-(4-methoxyphenyl)-, with the CAS registry number 28446-68-6, is also known as 4-Methoxycinnamonitrile. Its EINECS number is 249-022-4. It belongs to the product categories of C10 to C27; Cyanides/Nitriles; Nitrogen Compounds. This chemical's molecular formula is C10H9NO and molecular weight is 159.18. What's more, its systematic name is 3-(4-Methoxyphenyl)prop-2-enenitrile. Its classification code is Drug / Therapeutic Agent. The product should be sealed and stored in containers which are placed in cool and dry places. It should be ensured that the workshop is well ventilated or equipped with exhaust device.
Physical properties of 2-Propenenitrile,3-(4-methoxyphenyl)- are: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 31.14; (6)ACD/BCF (pH 7.4): 31.14; (7)ACD/KOC (pH 5.5): 407.88; (8)ACD/KOC (pH 7.4): 407.88; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 48.73 cm3; (15)Molar Volume: 147.7 cm3; (16)Polarizability: 19.31×10-24 cm3; (17)Surface Tension: 41.5 dyne/cm; (18)Density: 1.077 g/cm3; (19)Flash Point: 131.6 °C; (20)Enthalpy of Vaporization: 57.02 kJ/mol; (21)Boiling Point: 327.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000197 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-methoxy-benzaldehyde and trimethylsilanyl-acetonitrile at the temperature of 20 °C. This reaction will need reagent cesium fluoride with the reaction time of 3 hours. The yield is about 62%.
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Uses of 2-Propenenitrile,3-(4-methoxyphenyl)-: it can be used to produce 4-methoxy-benzoic acid at the ambient temperature. It will need reagents KO2, dibenzo-18-crown-6 and solvent benzene with the reaction time of 2.5 hours. The yield is about 40.5%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CC=Cc1ccc(OC)cc1
(2)InChI: InChI=1S/C10H9NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7H,1H3
(3)InChIKey: CNBCNHHPIBKYBO-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 218 mg/kg (218 mg/kg) | Russian Pharmacology and Toxicology Vol. 46, Pg. 174, 1983. |