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| CAS No.: | 107947-17-1 |
|---|---|
| Name: | methyl 3-bromo-4-chlorobenzoate |
| Molecular Structure: | |
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| Formula: | C8H6BrClO2 |
| Molecular Weight: | 249.491 |
| Synonyms: | 3-Bromo-4-chlorobenzoic acid methyl ester;Methyl 3-bromo-4-chlorobenzoate; |
| Density: | 1.605 g/cm3 |
| Boiling Point: | 279.532 °C at 760 mmHg |
| Flash Point: | 122.857 °C |
| PSA: | 26.30000 |
| LogP: | 2.88910 |
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Specification
The Benzoic acid, 3-bromo-4-chloro-, methyl ester, with the CAS registry number 107947-17-1, is also known as 3-Bromo-4-chlorobenzoic acid methyl ester. This chemical's molecular formula is C8H6BrClO2 and molecular weight is 249.49. What's more, its systematic name is methyl 3-bromo-4-chlorobenzoate.
Physical properties of Benzoic acid, 3-bromo-4-chloro-, methyl ester are: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 208; (6)ACD/BCF (pH 7.4): 208; (7)ACD/KOC (pH 5.5): 1587; (8)ACD/KOC (pH 7.4): 1587; (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: 122.857 °C; (20)Enthalpy of Vaporization: 51.822 kJ/mol; (21)Boiling Point: 279.532 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1Br)C(=O)OC
(2)InChI: InChI=1S/C8H6BrClO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3
(3)InChIKey: CLRJXWANIVYEHH-UHFFFAOYSA-N