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CAS No.: | 690260-90-3 |
---|---|
Name: | Ethyl 2-bromo-4-chlorobenzoate |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C9H8BrClO2 |
Molecular Weight: | 263.518 |
Synonyms: | Benzoic acid, 2-bromo-4-chloro-, ethyl ester; |
Density: | 1.5±0.1 g/cm3 |
Boiling Point: | 285.1±20.0 °C at 760 mmHg |
Flash Point: | 126.2±21.8 °C |
PSA: | 26.30000 |
LogP: | 3.27920 |
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The Ethyl 2-bromo-4-chlorobenzoate, with the CAS registry number 690260-90-3, is also known as Benzoic acid, 2-bromo-4-chloro-, ethyl ester. This chemical's molecular formula is C9H8BrClO2 and molecular weight is 263.52. What's more, its IUPAC name is the same with its product name.
Physical properties about Ethyl 2-bromo-4-chlorobenzoate are: (1)ACD/LogP: 3.59±0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.59; (4)ACD/LogD (pH 7.4): 3.59; (5)ACD/BCF (pH 5.5): 316.22; (6)ACD/BCF (pH 7.4): 316.22; (7)ACD/KOC (pH 5.5): 2143.35; (8)ACD/KOC (pH 7.4): 2143.35; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 55.2±0.3 cm3; (15)Molar Volume: 172.0±3.0 cm3; (16)Polarizability: 21.9±0.5×10-24cm3; (17)Surface Tension: 42.2±3.0 dyne/cm; (18)Density: 1.5±0.1 g/cm3; (19)Flash Point: 126.2±21.8 °C; (20)Enthalpy of Vaporization: 52.4±3.0 kJ/mol; (21)Boiling Point: 285.1±20.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±0.6 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c1ccc(cc1Br)Cl
(2) InChI: InChI=1S/C9H8BrClO2/c1-2-13-9(12)7-4-3-6(11)5-8(7)10/h3-5H,2H2,1H3
(3) InChIKey: BUKXFSIXDJSOCF-UHFFFAOYSA-N