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Cas Database |
| Name |
2,3-Dimethoxybenzonitrile |
EINECS | 227-097-4 |
| CAS No. | 5653-62-3 | Density | 1.12 g/cm3 |
| PSA | 42.25000 | LogP | 1.57548 |
| Solubility | Insoluble in water. | Melting Point |
43-46 °C(lit.) |
| Formula | C9H9NO2 | Boiling Point | 264.5 °C at 760 mmHg |
| Molecular Weight | 163.176 | Flash Point | 106.6 °C |
| Transport Information | 3276 | Appearance | white crystals |
| Safety | 26-36 | Risk Codes | 20/21/22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
o-Veratronitrile(6CI,8CI);2,3-Dimethoxybenzonitrile;NSC 27018; |
Article Data | 22 |
2,3-Dimethoxybenzonitrile Synthetic route
| Conditions | Yield |
|---|---|
| With triethylamine In acetonitrile at 20℃; for 3h; | 96% |
| With diethyl phosphorylchloridite In chloroform at 60℃; for 6h; | 95% |
| With ammonium thiocyanate; fluorescein sodium salt In acetonitrile at 20℃; for 10h; Irradiation; | 93% |
| Conditions | Yield |
|---|---|
| With PhNHCO2NH2*TsOH In toluene for 0.5h; Condensation; elimination; Heating; | 93% |
| With hydroxylamine hydrochloride; iron(II) sulfate In N,N-dimethyl-formamide for 5h; Reflux; | 90% |
| Multi-step reaction with 2 steps 1: (NH2OH)2*H2SO4; sodium acetate / ethanol / Heating 2: SOCl2 / benzene / Heating View Scheme | |
| With 1-methyl-3-(4-sulfonylbutyl)-1H-imidazol-3-ium trifluoromethanesulfonate; trimethylsilylazide; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate at 20 - 50℃; for 3h; Schmidt Reaction; Sonication; | 100 %Spectr. |
| Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride; potassium acetate / water; ethanol / 0 - 20 °C 2: ruthenium trichloride; toluene-4-sulfonic acid / N,N-dimethyl acetamide; water / 8 h / 120 °C / 760.05 Torr / Inert atmosphere; Green chemistry View Scheme |
- 5653-62-3
2,3-dimethoxybenzonitrile
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In toluene for 0.5h; Elimination; Heating; | 92% |
| Conditions | Yield |
|---|---|
| Stage #1: 1,2-dimethoxybenzene With n-butyllithium In tetrahydrofuran; hexane at 0℃; for 2h; Inert atmosphere; Stage #2: tert-butyl isocyanide In tetrahydrofuran; hexane at 0 - 20℃; for 0.5h; Inert atmosphere; Further stages; | 91% |
- 91-16-7
1,2-dimethoxybenzene
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 5653-62-3
2,3-dimethoxybenzonitrile
| Conditions | Yield |
|---|---|
| Stage #1: 1,2-dimethoxybenzene With n-butyllithium In tetrahydrofuran; hexane at 0℃; for 2h; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran; hexane at 0℃; for 2h; Stage #3: With ammonia; iodine In tetrahydrofuran; hexane; water at 0 - 20℃; | 76% |
| Stage #1: 1,2-dimethoxybenzene With n-butyllithium In tetrahydrofuran; hexane at 0℃; for 2h; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran; hexane at 0℃; for 2h; Stage #3: With ammonia; iodine In tetrahydrofuran; hexane; water at 0 - 20℃; for 2h; | 76% |
| Conditions | Yield |
|---|---|
| With pyridine; trichlorophosphate | |
| With trichlorophosphate In toluene at 30 - 85℃; Temperature; | |
| With trichlorophosphate In toluene at 30 - 85℃; |
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone Yield given; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 86 percent / ethanol / 1 h / 20 °C 2: 92 percent / TsOH*H2O / toluene / 0.5 h / Heating View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride, HCOONa, HCOOH / 1 h / Heating 2: K2CO3 / acetone View Scheme |
2,3-Dimethoxybenzonitrile Specification
The CAS register number of 2,3-Dimethoxybenzonitrile is 5653-62-3. It also can be called as o-Veratronitrile and the IUPAC name about this chemical is 2,3-dimethoxybenzonitrile. The molecular formula about this chemical is C9H9NO2 and the molecular weight is 163.17. It belongs to the Aromatic Nitriles.
Physical properties about 2,3-Dimethoxybenzonitrile are: (1)ACD/LogP: 1.57; (2)ACD/LogD (pH 5.5): 1.57; (3)ACD/LogD (pH 7.4): 1.57; (4)ACD/BCF (pH 5.5): 9.17; (5)ACD/BCF (pH 7.4): 9.17; (6)ACD/KOC (pH 5.5): 170.01; (7)ACD/KOC (pH 7.4): 170.01; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 42.25Å2; (11)Index of Refraction: 1.519; (12)Molar Refractivity: 44.05 cm3; (13)Molar Volume: 144.9 cm3; (14)Polarizability: 17.46x10-24cm3; (15)Surface Tension: 42.5 dyne/cm; (16)Enthalpy of Vaporization: 50.24 kJ/mol; (17)Boiling Point: 264.5 °C at 760 mmHg; (18)Vapour Pressure: 0.00966 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,3-dimethoxy-benzaldehyde-oxime. This reaction will need reagent diethyl chlorophosphite and solvent CHCl3. The reaction time is 6 hour(s) with reaction temperature of 60 ℃. The yield is about 95%.
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Uses of 2,3-Dimethoxybenzonitrile: it can be used to produce 2,3-dimethoxy-benzamidine at temperature of 20 ℃. This reaction will need reagent 1,1,1,3,3,3-hexamethyldisilazane, BuLi and solvent diethyl ether with reaction time of 4 hour(s). The yield is about 62%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cccc(OC)c1OC
(2)InChI: InChI=1/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3
(3)InChIKey: LBXGBNHUNHWYRM-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3
(5)Std. InChIKey: LBXGBNHUNHWYRM-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04768, |
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