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1,3-Benzenedicarboxylic Acid, 5-Bromo-, 1,3-Dimethyl Ester
CAS: 51760-21-5 | C10H9BrO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51760-21-5
Molecular Formula:
C10H9BrO4
Molecular Mass:
273.08 g/mol
Names and Synonyms:
1,3-Benzenedicarboxylic Acid, 5-Bromo-, 1,3-Dimethyl Ester
1,3-Benzenedicarboxylic acid, 5-bromo-, 1,3-dimethyl ester
1,3-Benzenedicarboxylic acid, 5-bromo-, dimethyl ester
Dimethyl 5-bromoisophthalate
5-Bromoisophthalic acid dimethyl ester
Dimethyl 5-bromo-1,3-benzenedicarboxylate
Dimethyl 3-bromoisophthalate
1,3-Dimethyl 5-bromobenzene-1,3-dicarboxylate
Identifiers:
SMILES:
COC(=O)c1cc(Br)cc(C(=O)OC)c1
InChI:
InChI=1S/C10H9BrO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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(Br)=CC(=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H9BrO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QUJINGKSNJNXEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Benzenedicarboxylic acid, 5-bromo-, 1,3-dimethyl ester | 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 |
