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Dimethyl 5-hydroxyisophthalate

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Name

Dimethyl 5-hydroxyisophthalate

EINECS 235-899-0
CAS No. 13036-02-7 Density 1.284 g/cm3
PSA 72.83000 LogP 0.96540
Solubility Soluble in water. Melting Point 162-164 °C(lit.)
Formula C10H10O5 Boiling Point 360.6 °C at 760 mmHg
Molecular Weight 210.186 Flash Point 143.3 °C
Transport Information N/A Appearance white crystalline powder
Safety 26-36-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 13036-02-7 (Dimethyl 5-hydroxyisophthalate) Hazard Symbols IrritantXi
Synonyms

1,3-Benzenedicarboxylicacid, 5-hydroxy-, dimethyl ester (9CI);Isophthalic acid, 5-hydroxy-, dimethylester (7CI,8CI);1-Hydroxy-3,5-bis(methoxycarbonyl)benzene;3,5-Bis(methoxycarbonyl)phenol;5-Hydroxyisophthalic acid dimethyl ester;Dimethyl 5-hydroxy-1,3-benzenedicarboxylate;

Article Data 66

Dimethyl 5-hydroxyisophthalate Synthetic route

67-56-1

methanol

618-83-7

5-Hydroxyisophthalic acid

13036-02-7

Dimethyl 5-hydroxyisophthalate

Conditions
ConditionsYield
With thionyl chloride Heating;100%
With thionyl chloride for 1.5h; Heating;100%
With sulfuric acid100%
618-83-7

5-Hydroxyisophthalic acid

13036-02-7

Dimethyl 5-hydroxyisophthalate

Conditions
ConditionsYield
100%
With boron trifluoride diethyl etherate In methanol Reflux;78%
With sulfuric acid In methanol
With sulfuric acid In methanol
With hydrogenchloride In methanol
618-83-7

5-Hydroxyisophthalic acid

77-76-9

2,2-dimethoxy-propane

13036-02-7

Dimethyl 5-hydroxyisophthalate

Conditions
ConditionsYield
With toluene-4-sulfonic acid In methanol at 60℃; for 12h; Inert atmosphere;96%
With toluene-4-sulfonic acid In methanol at 60℃;79%
168619-21-4

3,5-bis(methoxycarbonyl)phenyl trifluoromethanesulfonate

13036-02-7

Dimethyl 5-hydroxyisophthalate

Conditions
ConditionsYield
With tetraethylammonium hydroxide In 1,4-dioxane at 20℃; for 1h;95%
618-83-7

5-Hydroxyisophthalic acid

74-88-4

methyl iodide

13036-02-7

Dimethyl 5-hydroxyisophthalate

Conditions
ConditionsYield
With potassium hydrogencarbonate In N,N-dimethyl-formamide at 40℃;95%
618-83-7

5-Hydroxyisophthalic acid

18107-18-1

diazomethyl-trimethyl-silane

13036-02-7

Dimethyl 5-hydroxyisophthalate

Conditions
ConditionsYield
In methanol; hexane; ethyl acetate; toluene59%
(trimethylsilyl)diazomethane(50 ml, 2.0 M solution in hexane, 100 mmol)

(trimethylsilyl)diazomethane(50 ml, 2.0 M solution in hexane, 100 mmol)

618-83-7

5-Hydroxyisophthalic acid

13036-02-7

Dimethyl 5-hydroxyisophthalate

Conditions
ConditionsYield
In methanol; ethyl acetate; toluene59%
67-56-1

methanol

499-51-4

Chelidamic acid

13036-02-7

Dimethyl 5-hydroxyisophthalate

Conditions
ConditionsYield
Stage #1: Chelidamic acid With thionyl chloride Reflux;
Stage #2: methanol at 0 - 20℃; for 2h;
29%
67-56-1

methanol

5-hydroxy-isophthaloyl chloride

5-hydroxy-isophthaloyl chloride

13036-02-7

Dimethyl 5-hydroxyisophthalate

Wang resin, ether with dimethyl 5-hydroxyisophthalate

Wang resin, ether with dimethyl 5-hydroxyisophthalate

13036-02-7

Dimethyl 5-hydroxyisophthalate

Conditions
ConditionsYield
With trifluoroacetic acid In chloroform-d1 for 1h;

Dimethyl 5-hydroxyisophthalate Specification

The IUPAC name of 5-Hydroxyisophthalic acid, dimethyl ester is dimethyl 5-hydroxybenzene-1,3-dicarboxylate. With the CAS registry number 13036-02-7, it is also named as Dimethyl 5-hydroxyisophthalate. The product's categories are Aromatic Esters; Acids & Esters; Phenols. It is white crystalline powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 53.07; (6)ACD/BCF (pH 7.4): 47.61; (7)ACD/KOC (pH 5.5): 597.17; (8)ACD/KOC (pH 7.4): 535.67; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.544; (13)Molar Refractivity: 51.68 cm3; (14)Molar Volume: 163.6 cm3; (15)Polarizability: 20.48×10-24 cm3; (16)Surface Tension: 48.5 dyne/cm; (17)Enthalpy of Vaporization: 63.02 kJ/mol; (18)Vapour Pressure: 1.06E-05 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Tautomer Count: 2; (21)Exact Mass: 210.052823; (22)MonoIsotopic Mass: 210.052823; (23)Topological Polar Surface Area: 72.8; (24)Heavy Atom Count: 15; (25)Complexity: 226.

Preparation of 5-Hydroxyisophthalic acid, dimethyl ester: It can be obtained by methanol and 5-hydroxy-isophthalic acid. This reaction needs reagent hydrogen chloride.

  

Uses of 5-Hydroxyisophthalic acid, dimethyl ester: It can react with 1-iodo-heptane to get 5-heptyloxy-isophthalic acid dimethyl ester. This reaction needs reagent K2CO3 and solvent acetonitrile by heating. The yield is 94%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)c1cc(cc(O)c1)C(=O)OC
2. InChI:InChI=1/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3

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