CAS No.13036-02-7,Dimethyl 5-hydroxyisophthalate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	13036-02-7
Name:	Dimethyl 5-hydroxyisophthalate
Article Data:	66

Formula:	C₁₀H₁₀O₅
Molecular Weight:	210.186
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;
EINECS:	235-899-0
Density:	1.284 g/cm³
Melting Point:	162-164 °C(lit.)
Boiling Point:	360.6 °C at 760 mmHg
Flash Point:	143.3 °C
Solubility:	Soluble in water.
Appearance:	white crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	72.83000
LogP:	0.96540

Synthetic route

: 67-56-1
methanol

: 618-83-7
5-Hydroxyisophthalic acid

: 13036-02-7
Dimethyl 5-hydroxyisophthalate

Conditions

Conditions	Yield
With thionyl chloride Heating;	100%
With thionyl chloride for 1.5h; Heating;	100%
With sulfuric acid	100%

: 618-83-7
5-Hydroxyisophthalic acid

: 13036-02-7
Dimethyl 5-hydroxyisophthalate

Conditions

Conditions	Yield
	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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In methanol; hexane; ethyl acetate; toluene	59%

(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

Conditions	Yield
In methanol; ethyl acetate; toluene	59%

: 67-56-1
methanol

: 499-51-4
Chelidamic acid

: 13036-02-7
Dimethyl 5-hydroxyisophthalate

Conditions

Conditions	Yield
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

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

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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