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60758-86-3

Basic Information
CAS No.: 60758-86-3
Name: Benzonitrile, 3-ethoxy-4-methoxy-
Article Data: 12
Molecular Structure:
Molecular Structure of 60758-86-3 (Benzonitrile, 3-ethoxy-4-methoxy-)
Formula: C10H11NO2
Molecular Weight: 177.203
Synonyms: 3-Ethoxy-4-methoxybenzonitrile;3-Ethoxy-4-methoxybenzenecarbonitrile;
Density: 1.09 g/cm3
Melting Point: 70℃
Boiling Point: 281.9 °C at 760 mmHg
Flash Point: 109.2 °C
PSA: 42.25000
LogP: 1.96558
Synthetic route
1131-52-8

3-ethoxy-4-methoxybenzaldehyde

60758-86-3

3-ethoxy-4-methoxybenzenecarbonitrile

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With potassium carbonate In acetone for 4h; Reflux;89.3%
623-11-0

1-methyl-4-nitrosobenzene

(+/-)-3-ethoxy-2'-chloro-4-methoxy-benzoin-seqtrans-oxime

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
ConditionsYield
With acetic anhydride Heating;
4-methoxy-3-ethoxy-benzaldehyde-oxime

4-methoxy-3-ethoxy-benzaldehyde-oxime

60758-86-3

3-ethoxy-4-methoxybenzenecarbonitrile

Conditions
ConditionsYield
With acetic anhydride
247569-89-7

3-ethoxy-4-methoxy-benzoic acid amide

60758-86-3

3-ethoxy-4-methoxybenzenecarbonitrile

Conditions
ConditionsYield
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

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    Benzonitrile, 3-ethoxy-4-Methoxy- Chemical Properties Melting point 70℃ Boiling point 281.9±25.0℃ (760 Torr) density 1.09±0.1 g/cm3 (20 ºC 760 Torr) Fp 109.2±16.4℃ InChIKey XTIINWPNAMHVDG-UHFFFAOYSA-N

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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