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CAS No.: | 27007-53-0 |
---|---|
Name: | METHYL 2-BROMO-5-CHLOROBENZOATE |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C8H6BrClO2 |
Molecular Weight: | 249.491 |
Synonyms: | 2-Bromo-5-chlorobenzoicacid methyl ester;Methyl 2-bromo-5-chlorobenzoate;NSC 132246; |
EINECS: | 640-830-6 |
Density: | 1.604g/cm3 |
Melting Point: | 37-40 °C |
Boiling Point: | 278.4 °C at 760 mmHg |
Flash Point: | 122.2 °C |
Solubility: | Slightly soluble in water. |
Hazard Symbols: | Xi |
Risk Codes: | 20/22 |
Safety: | 36/37/39-45 |
PSA: | 26.30000 |
LogP: | 2.88910 |
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The Methyl 2-bromo-5-chlorobenzoate is an organic compound with the formula C8H6BrClO2. The IUPAC name of this chemical is methyl 2-bromo-5-chlorobenzoate. With the CAS registry number 27007-53-0, it is also named as 2-Bromo-5-chlorobenzoic acid methyl ester. The product's categories are Aromatic Esters; Acids & Esters; Bromine Compounds; Chlorine Compounds. Besides, it should be stored in a cool, dry place.
Physical properties about Methyl 2-bromo-5-chlorobenzoate are: (1)ACD/LogP: 3.14 ; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 26.3 Å2; (5)Index of Refraction: 1.564; (6)Molar Refractivity: 50.61 cm3; (7)Molar Volume: 155.4 cm3; (8)Polarizability: 20.06×10-24cm3; (9)Surface Tension: 43.1 dyne/cm; (10)Density: 1.604 g/cm3; (11)Flash Point: 122.2 °C; (12)Enthalpy of Vaporization: 51.7 kJ/mol; (13)Boiling Point: 278.4 °C at 760 mmHg; (14)Vapour Pressure: 0.00427 mmHg at 25°C.
Uses of Methyl 2-bromo-5-chlorobenzoate: it can be used to produce 5-chloro-2-vinyl-benzoic acid methyl ester at temperature of 120 °C. It will need reagent tri-o-tolylphosphine, Et3N, catalyst Pd(II) acetate and solvent acetonitrile with reaction time of 24 hours. The yield is about 75%.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation and if swallowed. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(Cl)ccc1Br
(2)InChI: InChI=1/C8H6BrClO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3
(3)InChIKey: BIECSXCXIXHDBC-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H6BrClO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3
(5)Std. InChIKey: BIECSXCXIXHDBC-UHFFFAOYSA-N