CAS No.41727-47-3,METHYL 3,5-DIBROMO-4-HYDROXYBENZOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	41727-47-3
Name:	METHYL 3,5-DIBROMO-4-HYDROXYBENZOATE
Article Data:	11

Formula:	C₈H₆Br₂O₃
Molecular Weight:	309.942
Synonyms:	3,5-Dibromo-4-hydroxybenzoicacid methyl ester;Methyl 3,5-dibromo-4-hydroxybenzoate;
EINECS:	255-521-8
Density:	1.96 g/cm³
Melting Point:	123-125 °C(lit.)
Boiling Point:	297.2 °C at 760 mmHg
Flash Point:	133.5 °C
Solubility:	Slightly soluble in water.
Appearance:	white powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	46.53000
LogP:	2.70380

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Specification

The Benzoic acid,3,5-dibromo-4-hydroxy-, methyl ester, with the CAS registry number 41727-47-3, is also known as Methyl 3,5-dibromo-4-hydroxybenzoate 98%. It belongs to the product categories of Aromatic Esters; Acids & Esters; Bromine Compounds; Phenols; C8 to C9; Carbonyl Compounds; Esters. Its EINECS registry number is 255-521-8. This chemical's molecular formula is C₈H₆Br₂O₃ and molecular weight is 309.9394. Its systematic name is called methyl 3,5-dibromo-4-hydroxybenzoate. This chemical is white powder.

Physical properties of Benzoic acid,3,5-dibromo-4-hydroxy-, methyl ester: (1)ACD/LogP: 3.61; (2)#H bond acceptors: 3; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 3; (5)Index of Refraction: 1.616; (6)Molar Refractivity: 55.28 cm³; (7)Molar Volume: 158.1 cm³; (8)Surface Tension: 53.7 dyne/cm; (9)Density: 1.96 g/cm³; (10)Flash Point: 133.5 °C; (11)Enthalpy of Vaporization: 55.85 kJ/mol; (12)Boiling Point: 297.2 °C at 760 mmHg; (13)Vapour Pressure: 0.000775 mmHg at 25°C.

Preparation: this chemical can be prepared by methanol and 3,5-dibromo-4-hydroxy-benzoic acid. This reaction will need reagent concentrated sulfuric acid.

Uses of Benzoic acid,3,5-dibromo-4-hydroxy-, methyl ester: it can be used to produce 4-hydroxy-3,5-di-pyridin-2-yl-benzoic acid methyl ester at temperature of 90 - 100 °C. This reaction is a kind of Stille cross-coupling. It will need catalyst Pd(PPh₃)₄ and solvent tetrahydrofuran with reaction time of 40 hours. The yield is about 20%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(cc(Br)c1O)C(=O)OC
(2)InChI: InChI=1/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3
(3)InChIKey: NVGJGYZKXBLIKY-UHFFFAOYAM