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3,4-Diethoxyphenylacetic acid
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Name

3,4-Diethoxyphenylacetic acid

 EINECS 253-957-3
CAS No. 38464-04-9 Density 1.133 g/cm3
PSA 55.76000 LogP 2.11110
Solubility N/A Melting Point 77-79 °C
Formula C12H16O4 Boiling Point 357.2 °C at 760 mmHg
Molecular Weight 224.257 Flash Point 134.1 °C
Transport Information N/A Appearance White solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 38464-04-9 (3,4-Diethoxyphenylacetic acid) Hazard Symbols IrritantXi
Synonyms

Aceticacid, (3,4-diethoxyphenyl)- (6CI);3,4-Diethoxyphenylacetic acid;3,4-Diethoxybenzene Acetic Acid;2-(3,4-diethoxyphenyl)acetic acid;

 

3,4-Diethoxyphenylacetic acid Synthetic route

69373-87-1

ethyl 2-(3,4-diethoxyphenyl)acetate

38464-04-9

3,4-diethoxy-phenyl-acetic acid

Conditions
ConditionsYield
With sodium hydroxide In 1,4-dioxane at 50 - 60℃;95.9%
With water; sodium hydroxide In tetrahydrofuran at 50 - 60℃;88%
92157-09-0

methyl 2-(3,4-diethoxyphenyl)acetate

38464-04-9

3,4-diethoxy-phenyl-acetic acid

Conditions
ConditionsYield
With sodium hydroxide In 1,4-dioxane at 50 - 60℃;93.5%
With potassium hydroxide
1137-71-9

1-(3,4-diethoxyphenyl)ethanone

38464-04-9

3,4-diethoxy-phenyl-acetic acid

Conditions
ConditionsYield
Stage #1: 1-(3,4-diethoxyphenyl)ethanone With morpholine; sulfur at 110 - 120℃; for 18h;
Stage #2: With sodium hydroxide In water at 100℃; for 8h;		73%
64-67-5

diethyl sulfate

102-32-9

3,4-dihydroxyphenylacetate

38464-04-9

3,4-diethoxy-phenyl-acetic acid

Conditions
ConditionsYield
With barium dihydroxide In water at 20 - 40℃; for 4h;42%
27472-21-5

3,4-diethoxyphenylacetonitrile

38464-04-9

3,4-diethoxy-phenyl-acetic acid

Conditions
ConditionsYield
With potassium hydroxide
With sodium hydroxide
53017-34-8

ethyl 2-(3,4-diethoxyphenyl)-2-oxoacetate

38464-04-9

3,4-diethoxy-phenyl-acetic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: palladium; acetic acid; sulfuric acid / weiteres Reagens: Bromwasserstoff
View Scheme
Multi-step reaction with 2 steps
1: hydrogenchloride; hydrogen; palladium 10% on activated carbon / ethanol / 15 h / 60 °C
2: sodium hydroxide; water / tetrahydrofuran / 50 - 60 °C
View Scheme
27472-20-4

1,2-diethoxy-4-chloromethyl-benzene

38464-04-9

3,4-diethoxy-phenyl-acetic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: benzene
2: aq.-ethanolic KOH-solution
View Scheme
17345-77-6

1-bromo-3,4-dihydroxybenzene

38464-04-9

3,4-diethoxy-phenyl-acetic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: potassium hydroxide / acetonitrile / 70 - 80 °C
2: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 90 - 100 °C
3: potassium dihydrogenphosphate / 1,4-dioxane; water / 90 - 100 °C
4: sodium hydroxide / 1,4-dioxane / 50 - 60 °C
View Scheme
Multi-step reaction with 4 steps
1: potassium hydroxide / acetonitrile / 70 - 80 °C
2: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane-d8 / 90 - 100 °C
3: potassium dihydrogenphosphate / 1,4-dioxane-d8 / 90 - 100 °C
4: sodium hydroxide / 1,4-dioxane / 50 - 60 °C
View Scheme
53207-08-2

4-bromo-1,2-diethoxybenzene

38464-04-9

3,4-diethoxy-phenyl-acetic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 90 - 100 °C
2: potassium dihydrogenphosphate / 1,4-dioxane; water / 90 - 100 °C
3: sodium hydroxide / 1,4-dioxane / 50 - 60 °C
View Scheme
Multi-step reaction with 3 steps
1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane-d8 / 90 - 100 °C
2: potassium dihydrogenphosphate / 1,4-dioxane-d8 / 90 - 100 °C
3: sodium hydroxide / 1,4-dioxane / 50 - 60 °C
View Scheme
279262-08-7

3,4-diethoxyphenylboronic acid

38464-04-9

3,4-diethoxy-phenyl-acetic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: potassium dihydrogenphosphate / 1,4-dioxane-d8 / 90 - 100 °C
2: sodium hydroxide / 1,4-dioxane / 50 - 60 °C
View Scheme

3,4-Diethoxyphenylacetic acid Specification

The Benzeneacetic acid,3,4-diethoxy-, with the CAS registry number 38464-04-9, is also known as 3,4-Diethoxyphenylacetic acid. It belongs to the product categories of Acetics acid and Esters. Its EINECS number is 253-957-3.This chemical's molecular formula is C12H16O4 and formula weight is 224.25. What's more, its IUPAC name is 2-(3,4-diethoxyphenyl)acetic acid. It is irritant.

Physical properties of Benzeneacetic acid,3,4-diethoxy- are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): -0.66; (5)ACD/BCF (pH 5.5): 2.24; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.74; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 59.98 cm3; (15)Molar Volume: 197.8 cm3; (16)Surface Tension: 40.2 dyne/cm; (17)Density: 1.133 g/cm3; (18)Flash Point: 134.1 °C; (19)Enthalpy of Vaporization: 63.58 kJ/mol; (20)Boiling Point: 357.2 °C at 760 mmHg; (21)Vapour Pressure: 1.01E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC1=C(C=C(C=C1)CC(=O)O)OCC
(2)InChI: InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)
(3)InChIKey: FIKUHWAANCXBGJ-UHFFFAOYSA-N

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