CAS No.5985-24-0,DIMETHYL 4-HYDROXYISOPHTHALATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5985-24-0
Name:	DIMETHYL 4-HYDROXYISOPHTHALATE
Article Data:	28

Formula:	C₁₀H₁₀O₅
Molecular Weight:	210.186
Synonyms:	1,3-Benzenedicarboxylicacid, 4-hydroxy-, dimethyl ester (9CI);Isophthalic acid, 4-hydroxy-, dimethylester (6CI,7CI,8CI);4-Hydroxyisophthalic acid dimethyl ester;Dimethyl4-hydroxyisophthalate;NSC 109108;
EINECS:	227-803-0
Density:	1.284 g/cm³
Melting Point:	97 °C
Boiling Point:	304.9 °C at 760 mmHg
Flash Point:	117 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	72.83000
LogP:	0.96540

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- China (Mainland)(71)
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Specification

The Dimethyl 4-hydroxyisophthalate is an organic compound with the formula C₁₀H₁₀O₅. The IUPAC name of this chemical is dimethyl 4-hydroxybenzene-1,3-dicarboxylate. With the CAS registry number 5985-24-0, it is also named as 1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl ester. Additionally, this chemical is stable under normal temperature and pressure. And it should be sealed in the container and stored in the cool and dry place.

The other characteristics of Dimethyl 4-hydroxyisophthalate can be summarized as: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.89; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 92.65; (6)ACD/BCF (pH 7.4): 78.79; (7)ACD/KOC (pH 5.5): 889.62; (8)ACD/KOC (pH 7.4): 756.5; (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: 56.7 kJ/mol; (18)Vapour Pressure: 0.000472 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Tautomer Count: 6; (21)Exact Mass: 210.052823; (22)MonoIsotopic Mass: 210.052823; (23)Topological Polar Surface Area: 72.8; (24)Heavy Atom Count: 15; (25)Complexity: 250.

Preparation of Dimethyl 4-hydroxyisophthalate: It can be obtained by 3-hydroxy-6-oxo-cyclohex-4-ene-1,3-dicarboxylic acid dimethyl ester. This reaction needs reagent BF₃*OEt₂. The yield is 94%.

Uses of Dimethyl 4-hydroxyisophthalate: It can produce 4-hydroxy-isophthalic acid 1-methyl ester. This reaction needs reagent aqueous methanol and KOH.

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.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)c1cc(ccc1O)C(=O)OC
2. InChI:InChI=1/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3