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Cas Database |
| Name |
Benzonitrile, 3-ethoxy-4-methoxy- |
EINECS | N/A |
| CAS No. | 60758-86-3 | Density | 1.09 g/cm3 |
| PSA | 42.25000 | LogP | 1.96558 |
| Solubility | N/A | Melting Point |
70℃ |
| Formula | C10H11NO2 | Boiling Point | 281.9 °C at 760 mmHg |
| Molecular Weight | 177.203 | Flash Point | 109.2 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3-Ethoxy-4-methoxybenzonitrile;3-Ethoxy-4-methoxybenzenecarbonitrile; |
Article Data | 12 |
Benzonitrile, 3-ethoxy-4-methoxy- Synthetic route
- 1131-52-8
3-ethoxy-4-methoxybenzaldehyde
- 60758-86-3
3-ethoxy-4-methoxybenzenecarbonitrile
| Conditions | Yield |
|---|---|
| With hydroxylamine hydrochloride In acetonitrile at 5 - 84℃; Product distribution / selectivity; | 95.5% |
| Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride, sodium hydroxide / aq. ethanol; H2O / Ambient temperature 2: acetic anhydride / Heating View Scheme | |
| With hydroxylamine hydrochloride In acetonitrile Reflux; | |
| With hydroxylamine hydrochloride In formic acid at 85 - 90℃; Temperature; | 600 g |
- 74-96-4
ethyl bromide
- 52805-46-6
2-methoxy-5-cyanophenol
- 60758-86-3
3-ethoxy-4-methoxybenzenecarbonitrile
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 8h; | 94% |
| With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 8h; Solvent; Concentration; Temperature; Industrial scale; | 94% |
| Stage #1: 2-methoxy-5-cyanophenol With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.583333h; Stage #2: ethyl bromide In N,N-dimethyl-formamide at 0 - 20℃; | |
| With potassium carbonate In acetone Reflux; |
- 60758-79-4
3-ethoxy-4-hydroxybenzonitrile
- 74-88-4
methyl iodide
- 60758-86-3
3-ethoxy-4-methoxybenzenecarbonitrile
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone for 4h; Reflux; | 89.3% |
- 623-11-0
1-methyl-4-nitrosobenzene
- 98-09-9
benzenesulfonyl chloride
A
- 60758-86-3
3-ethoxy-4-methoxybenzenecarbonitrile
B
- 89-98-5
2-chloro-benzaldehyde
- 1956-36-1
3-ethoxy-4-methoxybenzaldoxime
- 60758-86-3
3-ethoxy-4-methoxybenzenecarbonitrile
| Conditions | Yield |
|---|---|
| With acetic anhydride Heating; |
- 60758-86-3
3-ethoxy-4-methoxybenzenecarbonitrile
| Conditions | Yield |
|---|---|
| With acetic anhydride |
- 247569-89-7
3-ethoxy-4-methoxy-benzoic acid amide
- 60758-86-3
3-ethoxy-4-methoxybenzenecarbonitrile
| Conditions | Yield |
|---|---|
| With trichlorophosphate In pyridine |
- 247569-93-3
4-ethoxy-3-methoxy-benzoic acid amide
A
- 81259-56-5
4-ethoxy-3-methoxybenzonitrile
B
- 60758-86-3
3-ethoxy-4-methoxybenzenecarbonitrile
- 247569-95-5
3-methoxy-4-(2-methoxyethoxy)benzamide
A
- 247569-96-6
3-methoxy-4-(2-methoxyethoxy)benzonitrile
B
- 60758-86-3
3-ethoxy-4-methoxybenzenecarbonitrile
- 247570-05-4
3-benzyloxy-4-methoxybenzamide
A
- 52805-37-5
3-benzyloxy-4-methoxybenzonitrile
B
- 60758-86-3
3-ethoxy-4-methoxybenzenecarbonitrile
Benzonitrile, 3-ethoxy-4-methoxy- Specification
The Benzonitrile, 3-ethoxy-4-methoxy- with CAS registry number of 60758-86-3 is also known as 3-Ethoxy-4-methoxybenzenecarbonitrile. The systematic name is 3-Ethoxy-4-methoxybenzonitrile. In addition, the formula is C10H11NO2 and the molecular weight is 177.20.
Physical properties about Benzonitrile, 3-ethoxy-4-methoxy- are: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 2.1; (5)ACD/BCF (pH 5.5): 23.32; (6)ACD/BCF (pH 7.4): 23.32; (7)ACD/KOC (pH 5.5): 331.6; (8)ACD/KOC (pH 7.4): 331.6; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.25Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 48.68 cm3; (15)Molar Volume: 161.3 cm3; (16)Polarizability: 19.29×10-24cm3; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 109.2 °C; (20)Enthalpy of Vaporization: 52.07 kJ/mol; (21)Boiling Point: 281.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00346 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: N#Cc1cc(OCC)c(OC)cc1
2. InChI: InChI=1/C10H11NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3H2,1-2H3
3. InChIKey: XTIINWPNAMHVDG-UHFFFAOYAF
4. Std. InChI: InChI=1S/C10H11NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3H2,1-2H3
5. Std. InChIKey: XTIINWPNAMHVDG-UHFFFAOYSA-N
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