Ethyl 3-bromobenzoate

This chemical is called Ethyl 3-bromobenzoate, and its CAS registry number is 24398-88-7. With the molecular formula of C₉H₉BrO₂, its molecular weight is 229.07. In addition, this chemical should be sealed in the cool and dry place, away from oxides.

Other characteristics of the Ethyl 3-bromobenzoate can be summarised as followings: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 26.3 Å²; (9)Index of Refraction: 1.541; (10)Molar Refractivity: 50.34 cm³; (11)Molar Volume: 160 cm³; (12)Polarizability: 19.95×10^-24cm³; (13)Surface Tension: 39.9 dyne/cm; (14)Density: 1.431 g/cm³; (15)Flash Point: 112 °C; (16)Enthalpy of Vaporization: 49.94 kJ/mol; (17)Boiling Point: 261.6 °C at 760 mmHg; (18)Vapour Pressure: 0.0114 mmHg at 25°C.

Production method of this chemical: The Ethyl 3-bromobenzoate could be obtained by the reactants of benzoic acid ethyl ester and 3-bromo-benzoic acid. This reaction needs the reagent of Br₂, HgO, concd H₂SO₄, and the solvent of CCl₄. The yield is 80 %. In addition, this reaction should be taken for 2.5 hours. The other condition is heating.

Uses of this chemical: The Ethyl 3-bromobenzoate could react with p-tolyl-boronic acid, and obtain the 4'-methyl-biphenyl-3-carboxylic acid ethyl ester. This reaction needs the reagent of Pd(OAc)₂, nBu4NBr, K₂CO₃, and the solvent of  H₂O. The yield is 91 %. In addition, this reaction should be taken for 1 hour at the temperature of 70 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OCC)c1cc(Br)ccc1
2.InChI: InChI=1/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3 
3.InChIKey: QAUASTLEZAPQTB-UHFFFAOYAB