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| CAS No.: | 685892-23-3 |
|---|---|
| Name: | Methyl 2-bromo-6-chlorobenzoate |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C8H6BrClO2 |
| Molecular Weight: | 249.491 |
| Synonyms: | Benzoic acid, 2-bromo-6-chloro-, methyl ester; |
| Density: | 1.605 g/cm3 |
| Boiling Point: | 274.527 °C at 760 mmHg |
| Flash Point: | 119.83 °C |
| PSA: | 26.30000 |
| LogP: | 2.88910 |
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- Total:30 Page 1 of 1 1
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Specification
The Methyl 2-bromo-6-chlorobenzoate, with the CAS registry number 685892-23-3, is also known as Benzoic acid, 2-bromo-6-chloro-, methyl ester. This chemical's molecular formula is C8H6BrClO2 and molecular weight is 249.49. What's more, its IUPAC name is the same with its product name.
Physical properties about Methyl 2-bromo-6-chlorobenzoate are: (1)ACD/LogP: 3.181; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 153.92; (6)ACD/BCF (pH 7.4): 153.92; (7)ACD/KOC (pH 5.5): 1280.19; (8)ACD/KOC (pH 7.4): 1280.19; (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: 1.565; (14)Molar Refractivity: 50.611 cm3; (15)Molar Volume: 155.462 cm3; (16)Polarizability: 20.064×10-24cm3; (17)Surface Tension: 43.168 dyne/cm; (18)Density: 1.605 g/cm3; (19)Flash Point: 119.83 °C; (20)Enthalpy of Vaporization: 51.293 kJ/mol; (21)Boiling Point: 274.527 °C at 760 mmHg; (22)Vapour Pressure: 0.005 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1c(Cl)cccc1Br
(2) InChI: InChI=1S/C8H6BrClO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
(3) InChIKey: XSNZTSBNXMQBRI-UHFFFAOYSA-N