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| CAS No.: | 2024-83-1 |
|---|---|
| Name: | 2,3-DIMETHOXYBENZONITRILE |
| Article Data: | 197 |
| Molecular Structure: | |
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|
|
| Formula: | C9H9NO2 |
| Molecular Weight: | 163.176 |
| Synonyms: | Veratronitrile(6CI,7CI,8CI);1-Cyano-3,4-dimethoxybenzene;4-Cyano-2-methoxyanisole;NSC 209526;NSC 27016; |
| EINECS: | 217-969-2 |
| Density: | 1.12 g/cm3 |
| Melting Point: | 68-70 °C(lit.) |
| Boiling Point: | 266.2 °C at 760 mmHg |
| Flash Point: | 107.5 °C |
| Appearance: | white to light yellow crystal |
| Hazard Symbols: |
 Xn,  T,  Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 3276 |
| PSA: | 42.25000 |
| LogP: | 1.57548 |
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Specification
The Benzonitrile,3,4-dimethoxy- with the CAS number 2024-83-1 is also called 1-Cyano-3,4-dimethoxybenzene. Both the systematic name and IUPAC name are 3,4-dimethoxybenzonitrile. Its molecular formula is C9H9NO2. The EINECS registry number is 217-969-2. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Phenyls & Phenyl-Het; (3)Nitrile; (4)Anisoles, Alkyloxy Compounds & Phenylacetates; (5)Nitriles; (6)C8 to C9; (7)Cyanides/Nitriles; (8)Nitrogen Compounds.
The properties of the Benzonitrile,3,4-dimethoxy- are: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 9.2; (6)ACD/BCF (pH 7.4): 9.2; (7)ACD/KOC (pH 5.5): 170.44; (8)ACD/KOC (pH 7.4): 170.44; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.25 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 44.05 cm3; (15)Molar Volume: 144.9 cm3; (16)Polarizability: 17.46×10-24cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Enthalpy of Vaporization: 50.41 kJ/mol; (19)Vapour Pressure: 0.00877 mmHg at 25°C.
Preparation: This chemical can be prepared by 3,4-dimethoxy-benzaldehyde. This reaction needs reagent NH2OH*HCl and XY-zeolite. The reaction time is 1 min. The yield is 94%. This reaction needs microwave irradiation.
Uses: This chemical can react with ethanol to prepare 3,4-dimethoxy-benzimidic acid ethyl ester. This reaction needs reagent hydrogen chloride and benzene.
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. 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#Cc1cc(OC)c(OC)cc1
(2)InChI: InChI=1/C9H9NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,1-2H3
(3)InChIKey: OSEQIDSFSBWXRE-UHFFFAOYAQ