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Molecule
1,3-Benzenedicarboxylic Acid, 5-Bromo-, 1,3-Dimethyl Ester
CAS: 51760-21-5 · C10H9BrO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51760-21-5
- Molecular Formula
- C10H9BrO4
- Molecular Mass
- 273.08 g/mol
Identifiers
CAS Registry Number
51760-21-5
SMILES
COC(=O)c1cc(Br)cc(C(=O)OC)c1
InChI Key
QUJINGKSNJNXEB-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BrO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
Names and Synonyms
- 1,3-Benzenedicarboxylic Acid, 5-Bromo-, 1,3-Dimethyl Ester Systematic Name
- 1,3-Benzenedicarboxylic acid, 5-bromo-, 1,3-dimethyl ester Synonym
- 1,3-Benzenedicarboxylic acid, 5-bromo-, dimethyl ester Synonym
- Dimethyl 5-bromoisophthalate Synonym
- 5-Bromoisophthalic acid dimethyl ester Synonym
- Dimethyl 5-bromo-1,3-benzenedicarboxylate Synonym
- Dimethyl 3-bromoisophthalate Synonym
- 1,3-Dimethyl 5-bromobenzene-1,3-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.08 g/mol | CAS Common Chemistry |
| 273.082 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 |
| 52.6 Ų | RDKit | |
| LogP | 2.0223 | RDKit |
| 1.83 | chempirical lib | |
| Molar Refractivity | 56.82100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 271.96842086800007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 273.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9BrO4.
