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1,4-Dimethyl 2-Bromo-1,4-Benzenedicarboxylate
CAS: 18643-86-2 | C10H9BrO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18643-86-2
Molecular Formula:
C10H9BrO4
Molecular Mass:
273.08 g/mol
Names and Synonyms:
1,4-Dimethyl 2-Bromo-1,4-Benzenedicarboxylate
1,4-Benzenedicarboxylic acid, 2-bromo-, 1,4-dimethyl ester
Terephthalic acid, bromo-, dimethyl ester
1,4-Benzenedicarboxylic acid, 2-bromo-, dimethyl ester
1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate
Dimethyl monobromoterephthalate
Dimethyl 2-bromoterephthalate
Dimethyl bromoterephthalate
Dimethyl 2-bromobenzene-1,4-dicarboxylate
1,4-Dimethyl 2-bromobenzene-1,4-dicarboxylate
Identifiers:
SMILES:
COC(=O)c1ccc(C(=O)OC)c(Br)c1
InChI:
InChI=1S/C10H9BrO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3
Key Properties
Melting Point
113-114 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.08 g/mol | CAS Common Chemistry |
| 273.082 g/mol | RDKit | |
| 271.96842086800007 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C(=O)OC)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9BrO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VUMPFOPENBVFOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-114 °C | CAS Common Chemistry |
| Name | 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.0223 | RDKit |
| Molar Refractivity | 56.82100000000002 | RDKit |
