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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 | Hazard Symbols | Xi | |
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 |
Conditions | Yield |
---|---|
With thionyl chloride Heating; | 100% |
With thionyl chloride for 1.5h; Heating; | 100% |
With sulfuric acid | 100% |
5-Hydroxyisophthalic acid
Dimethyl 5-hydroxyisophthalate
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 |
5-Hydroxyisophthalic acid
2,2-dimethoxy-propane
Dimethyl 5-hydroxyisophthalate
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% |
3,5-bis(methoxycarbonyl)phenyl trifluoromethanesulfonate
Dimethyl 5-hydroxyisophthalate
Conditions | Yield |
---|---|
With tetraethylammonium hydroxide In 1,4-dioxane at 20℃; for 1h; | 95% |
Conditions | Yield |
---|---|
With potassium hydrogencarbonate In N,N-dimethyl-formamide at 40℃; | 95% |
5-Hydroxyisophthalic acid
diazomethyl-trimethyl-silane
Dimethyl 5-hydroxyisophthalate
Conditions | Yield |
---|---|
In methanol; hexane; ethyl acetate; toluene | 59% |
Conditions | Yield |
---|---|
In methanol; ethyl acetate; toluene | 59% |
Conditions | Yield |
---|---|
Stage #1: Chelidamic acid With thionyl chloride Reflux; Stage #2: methanol at 0 - 20℃; for 2h; | 29% |
methanol
Dimethyl 5-hydroxyisophthalate
Dimethyl 5-hydroxyisophthalate
Conditions | Yield |
---|---|
With trifluoroacetic acid In chloroform-d1 for 1h; |
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