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22955-73-3

Basic Information
CAS No.: 22955-73-3
Name: Dimethyl 4-methoxyisophthalate
Article Data: 23
Molecular Structure:
Molecular Structure of 22955-73-3 (Dimethyl 4-methoxyisophthalate)
Formula: C11H12O5
Molecular Weight: 224.213
Synonyms: 1,3-Benzenedicarboxylicacid, 4-methoxy-, dimethyl ester (9CI);Isophthalic acid, 4-methoxy-, dimethylester (6CI,7CI,8CI);2-Methoxy-1,5-benzenedicarboxylic acid dimethyl ester;4-Methoxy-1,3-benzenedicarboxylic acid dimethyl ester;4-Methoxyisophthalicacid dimethyl ester;Dimethyl 4-methoxyisophthalate;
EINECS: 245-350-7
Density: 1.184g/cm3
Melting Point: 93-97 °C(lit.)
Boiling Point: 331.6 °C at 760 mmHg
Flash Point: 146 °C
Hazard Symbols: IrritantXi
Risk Codes: 36
Safety: 26-36
PSA: 61.83000
LogP: 1.26840
Synthetic route
67-56-1

methanol

13235-60-4

4-methoxy-1,3-benzenedicarbonyl dichloride

22955-73-3

dimethyl 4-methoxyisophthalate

Conditions
ConditionsYield
Ambient temperature;92%
5985-24-0

dimethyl 4-hydroxyisophthalate

74-88-4

methyl iodide

22955-73-3

dimethyl 4-methoxyisophthalate

Conditions
ConditionsYield
With tetra-(n-butyl)ammonium iodide; potassium carbonate In N,N-dimethyl-formamide at 80℃; for 2h;87%
67-56-1

methanol

63113-79-1

methyl 2-methoxy-5-methylbenzoate

22955-73-3

dimethyl 4-methoxyisophthalate

Conditions
ConditionsYield
With tetradecyl(tributyl)phosphonium methanesulfonate at 20℃; for 18h; Inert atmosphere; Electrolysis; Sealed tube; Green chemistry;71%
2206-43-1

4-methoxyisophthalic acid

22955-73-3

dimethyl 4-methoxyisophthalate

Conditions
ConditionsYield
With diethyl ether
636-46-4

4-hydroxyisophthalic acid

77-78-1

dimethyl sulfate

22955-73-3

dimethyl 4-methoxyisophthalate

Conditions
ConditionsYield
With sodium hydroxide Erwaermen des Reaktionsprodukts mit methanol. H2SO4;
27073-74-1, 27073-75-2

tiliacorinine dimethiodide

22955-73-3

dimethyl 4-methoxyisophthalate

Conditions
ConditionsYield
With potassium permanganate 1.) H2O, 70-80 deg C, 5 h 2.) ether; Yield given. Multistep reaction;
81784-13-6

(1S)-1,2,2-trimethyl-1-(2-methoxy-5-methyl)phenylcyclopentane

22955-73-3

dimethyl 4-methoxyisophthalate

Conditions
ConditionsYield
With nitric acid 1.) 17 h, 165 deg C, in a sealed tube, 2.) ether; Yield given. Multistep reaction;
With nitric acid Multistep reaction;
636-46-4

4-hydroxyisophthalic acid

22955-73-3

dimethyl 4-methoxyisophthalate

23531-29-5

Dimethyl-2-brom-4-methoxy-isophthalat

22955-73-3

dimethyl 4-methoxyisophthalate

Conditions
ConditionsYield
With iodobenzene; copper at 202 - 208℃;
22955-82-4

C40H40O8

22955-73-3

dimethyl 4-methoxyisophthalate

Conditions
ConditionsYield
(i) aq. KMnO4, NaOH, Py, (ii) /BRN= 102415/; Multistep reaction;
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Specification

This chemical is called Dimethyl 4-methoxyisophthalate, and it can also be named as 1,3-benzenedicarboxylic acid, 4-methoxy-, dimethyl ester. With the molecular formula of C11H12O5, and its molecular weight is 224.21. In addition, its product categories are C10 to C11; Carbonyl Compounds; Esters.
 
Other characteristics of the Dimethyl 4-methoxyisophthalate can be summarised as followings: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.45; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 43.06; (6)ACD/BCF (pH 7.4): 43.06; (7)ACD/KOC (pH 5.5): 514.34; (8)ACD/KOC (pH 7.4): 514.34; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 56.47 cm3; (15)Molar Volume: 189.2 cm3; (16)Polarizability: 22.38×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.184 g/cm3; (19)Flash Point: 146 °C; (20)Enthalpy of Vaporization: 57.43 kJ/mol; (21)Boiling Point: 331.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000154 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: The Dimethyl 4-methoxyisophthalate is irritating to eyes, so you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(OC)c1ccc(OC)c(C(=O)OC)c1
(2)InChI: InChI=1/C11H12O5/c1-14-9-5-4-7(10(12)15-2)6-8(9)11(13)16-3/h4-6H,1-3H3
(3)InChIKey: VYLTWLWJTAJDSS-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C11H12O5/c1-14-9-5-4-7(10(12)15-2)6-8(9)11(13)16-3/h4-6H,1-3H3
(5)Std. InChIKey: VYLTWLWJTAJDSS-UHFFFAOYSA-N