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Molecule
4-Bromo-1,3-Benzenedicarboxylic Acid
CAS: 6939-93-1 · C8H5BrO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6939-93-1
- Molecular Formula
- C8H5BrO4
- Molecular Mass
- 245.03 g/mol
Identifiers
CAS Registry Number
6939-93-1
SMILES
O=C(O)c1ccc(Br)c(C(=O)O)c1
InChI Key
MSQIEZXCNYUWHN-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
Names and Synonyms
- 4-Bromo-1,3-Benzenedicarboxylic Acid Systematic Name
- 1,3-Benzenedicarboxylic acid, 4-bromo- Synonym
- Isophthalic acid, 4-bromo- Synonym
- 4-Bromo-1,3-benzenedicarboxylic acid Synonym
- 4-Bromoisophthalic acid Synonym
- 1,3-Dicarboxy-4-bromobenzene Synonym
- NSC 38770 Synonym
- 1-Bromobenzene-2,4-dicarboxylic acid Synonym
- 2-Bromobenzene-1,5-dicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.03 g/mol | CAS Common Chemistry |
| 245.028 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(Br)C(=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=MSQIEZXCNYUWHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 303-304 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 4-Bromo-1,3-benzenedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.8455000000000004 | RDKit |
| 1.8455 | RDKit | |
| Molar Refractivity | 48.0606 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 243.93712074 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 = 245.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrO4.
