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Molecule
Tetrabromophthalic Acid
CAS: 13810-83-8 · C8H2Br4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13810-83-8
- Molecular Formula
- C8H2Br4O4
- Molecular Mass
- 481.72 g/mol
Identifiers
CAS Registry Number
13810-83-8
SMILES
O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
InChI Key
XIRDTMSOGDWMOX-UHFFFAOYSA-N
InChI
InChI=1S/C8H2Br4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
Names and Synonyms
- Tetrabromophthalic Acid Synonym
- 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo- Synonym
- Phthalic acid, tetrabromo- Synonym
- 3,4,5,6-Tetrabromo-1,2-benzenedicarboxylic acid Synonym
- Tetrabromophthalic acid Synonym
- Perbromophthalic acid Synonym
- 3,4,5,6-Tetrabromophthalic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 481.72 g/mol | CAS Common Chemistry |
| 481.71600000000007 g/mol | RDKit | |
| 481.716 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(Br)=C(Br)C(Br)=C(Br)C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H2Br4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=XIRDTMSOGDWMOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrabromophthalic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.133 | RDKit |
| Molar Refractivity | 71.16060000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 477.668656944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 481.72 g/mol. Edit any field — others recompute live.
