CAS No.74896-66-5,METHYL 3,5-DIBROMO-4-METHYLBENZOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	74896-66-5
Name:	METHYL 3,5-DIBROMO-4-METHYLBENZOATE
Article Data:	3

Formula:	C₉H₈Br₂O₂
Molecular Weight:	307.969
Synonyms:	p-Toluicacid, 3,5-dibromo-, methyl ester (7CI);Methyl 3,5-dibromo-4-methylbenzoate;3,5-Dibromo-4-methylbenzoic acid methyl ester;
Density:	1.75 g/cm³
Melting Point:	88-90 °C
Boiling Point:	314 °C at 760 mmHg
Flash Point:	143.7 °C
Appearance:	light brown or cream-colored crystal
Hazard Symbols:	Xi,Xn
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	26.30000
LogP:	3.30660

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Specification

The systematic name of Methyl 3,5-dibromo-4-methylbenzoate is methyl 3,5-dibromo-4-methylbenzoate. With the CAS registry number 74896-66-5, it is also named as Benzoic acid,3,5-dibromo-4-methyl-, methyl ester. The product's categories are Aromatic Esters; Acids & Esters; Bromine Compounds. Besides, it is light brown or cream-colored crystal, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C₉H₈Br₂O₂ and its molecular weight is 307.97.

The other characteristics of Methyl 3,5-dibromo-4-methylbenzoate can be summarized as: (1)ACD/LogP: 3.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.97; (4)ACD/LogD (pH 7.4): 3.97; (5)ACD/BCF (pH 5.5): 614.88; (6)ACD/BCF (pH 7.4): 614.88; (7)ACD/KOC (pH 5.5): 3449.98; (8)ACD/KOC (pH 7.4): 3449.98; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 58.23 cm³; (15)Molar Volume: 175.9 cm³; (16)Polarizability: 23.08×10^-24cm³; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.75 g/cm³; (19)Flash Point: 143.7 °C; (20)Melting Point: 88-90 °C; (21)Enthalpy of Vaporization: 55.52 kJ/mol; (22)Boiling Point: 314 °C at 760 mmHg; (23)Vapour Pressure: 0.000478 mmHg at 25 °C.

Preparation of this product: this chemical can be prepared by 4-Methyl-benzoic acid methyl ester.

This reaction needs AlCl₃ and Br₂ at temperature of 80-85 °C. The reaction time is 1 hour. The yield is 65 %.

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, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1cc(cc(Br)c1C)C(=O)OC
(2)InChI: InChI=1/C9H8Br2O2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,1-2H3
(3)InChIKey: SRLAXDDPVYZYNI-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C9H8Br2O2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,1-2H3
(5)Std. InChIKey: SRLAXDDPVYZYNI-UHFFFAOYSA-N