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| CAS No.: | 60469-88-7 |
|---|---|
| Name: | 3,4-Dibromobenzoic acid ethyl ester |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C9H8Br2O2 |
| Molecular Weight: | 307.969 |
| Synonyms: | Benzoic acid, 3,4-dibromo-, ethyl ester; |
| Density: | 1.747 g/cm3 |
| Boiling Point: | 331.7 °C at 760 mmHg |
| Flash Point: | 154.4 °C |
| PSA: | 26.30000 |
| LogP: | 3.38830 |
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- Total:14 Page 1 of 1 1
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Specification
The 3,4-Dibromobenzoic acid ethyl ester, with the CAS registry number 60469-88-7, is also known as Ethyl 3,4-dibromobenzoate. It belongs to the product categories of Aromatic Esters; Acids & Esters; Bromine Compounds. This chemical's molecular formula is C9H8Br2O2 and molecular weight is 307.97. What's more, its systematic name is called Benzoic acid, 3,4-dibromo-, ethyl ester.
Physical properties about 3,4-Dibromobenzoic acid ethyl ester are: (1)ACD/LogP: 4.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.03; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 676.99; (6)ACD/BCF (pH 7.4): 676.99; (7)ACD/KOC (pH 5.5): 3696.02; (8)ACD/KOC (pH 7.4): 3696.02; (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: 1.572; (14)Molar Refractivity: 58.03 cm3; (15)Molar Volume: 176.2 cm3; (16)Surface Tension: 43.6 dyne/cm; (17)Density: 1.747 g/cm3; (18)Flash Point: 154.4 °C; (19)Enthalpy of Vaporization: 57.44 kJ/mol; (20)Boiling Point: 331.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000153 mmHg at 25°C.
Uses of 3,4-Dibromobenzoic acid ethyl ester: it is used to produce other chemicals.For example, it can react with Hexan-1-ol to give 3,4-Dibromo-benzoic acid hexyl ester. This reaction needs reagent concentrated sulfuric acid, solvent hexamethylphosphoric acid triamide and other condition of heating. The yield is 70 %.
You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c1ccc(c(c1)Br)Br
(2) InChI: InChI=1/C9H8Br2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
(3) InChIKey: KFYLGKGKNMCPKV-UHFFFAOYAQ