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| CAS No.: | 18643-86-2 |
|---|---|
| Name: | Dimethyl 2-bromoterephthalate |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C10H9BrO4 |
| Molecular Weight: | 273.083 |
| Synonyms: | 1,4-Benzenedicarboxylicacid, 2-bromo-, dimethyl ester (9CI);Terephthalic acid, bromo-, dimethyl ester(6CI,8CI);Dimethyl bromoterephthalate;Dimethylmonobromoterephthalate; |
| EINECS: | 242-476-4 |
| Density: | 1.505 g/cm3 |
| Melting Point: | 52 °C |
| Boiling Point: | 323.746 °C at 760 mmHg |
| Flash Point: | 149.597 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
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| PSA: | 52.60000 |
| LogP: | 2.02230 |
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Specification
The cas register number of Dimethyl 2-bromoterephthalate is 18643-86-2. It also can be called as 1,4-Benzenedicarboxylicacid, 2-bromo-, 1,4-dimethyl ester and the IUPAC Name about this chemical is dimethyl 2-bromobenzene-1,4-dicarboxylate. It belongs to the following product categories, such as Acids & Esters, Bromine Compounds, Derivatives of phthalic acid and so on.
Physical properties about Dimethyl 2-bromoterephthalate are: (1)ACD/LogP: 2.73; (2)ACD/LogD (pH 5.5): 2.73; (3)ACD/LogD (pH 7.4): 2.73; (4)ACD/BCF (pH 5.5): 70.32; (5)ACD/BCF (pH 7.4): 70.32; (6)ACD/KOC (pH 5.5): 730.69; (7)ACD/KOC (pH 7.4): 730.69; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 52.6Å2; (11)Index of Refraction: 1.546; (12)Molar Refractivity: 57.48 cm3; (13)Molar Volume: 181.4 cm3; (14)Polarizability: 22.79x10-24cm3; (15)Surface Tension: 44 dyne/cm; (16)Enthalpy of Vaporization: 56.57 kJ/mol; (17)Vapour Pressure: 0.000257 mmHg at 25°C.
Preparation: this chemical can be prepared by terephthalic acid dimethyl ester. This reaction will need reagent BrF3, Br2 and solvent 1,1,2-trichloro-1,2,2-trifluoro-ethane. The reaction temperature is 10 - 15 ℃. The yield is about 55%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC(=C(C=C1)C(=O)OC)Br
(2)InChI: InChI=1S/C10H9BrO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3
(3)InChIKey: VUMPFOPENBVFOF-UHFFFAOYSA-N