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Molecule
2,5-Dibromo-1,4-Benzenedicarboxylic Acid
CAS: 13731-82-3 · C8H4Br2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13731-82-3
- Molecular Formula
- C8H4Br2O4
- Molecular Mass
- 323.92 g/mol
Identifiers
CAS Registry Number
13731-82-3
SMILES
O=C(O)c1cc(Br)c(C(=O)O)cc1Br
InChI Key
VUTICWRXMKBOSF-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Br2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)
Names and Synonyms
- 2,5-Dibromo-1,4-Benzenedicarboxylic Acid Synonym
- 1,4-Benzenedicarboxylic acid, 2,5-dibromo- Synonym
- Terephthalic acid, 2,5-dibromo- Synonym
- 2,5-Dibromo-1,4-benzenedicarboxylic acid Synonym
- 2,5-Dibromoterephthalic acid Synonym
- NSC 115430 Synonym
- 2,5-Dibromo-4-carboxybenzoic acid Synonym
- 1,4-Dibromo-2,5-benzenedicarboxylic acid Synonym
- 2,5-Dibromotetrephthalic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.92 g/mol | CAS Common Chemistry |
| 323.924 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Br)=C(C=C1Br)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Br2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VUTICWRXMKBOSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 313 °C | CAS Common Chemistry |
| Name | 2,5-Dibromo-1,4-benzenedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.6080000000000005 | RDKit |
| 2.608 | RDKit | |
| Molar Refractivity | 55.760600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 321.847632808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 323.92 g/mol. Edit any field — others recompute live.
