Back to Search
Tetrabromophthalic Acid
CAS: 13810-83-8 | C8H2Br4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13810-83-8
Molecular Formula:
C8H2Br4O4
Molecular Mass:
481.72 g/mol
Names and Synonyms:
Tetrabromophthalic Acid
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-
Phthalic acid, tetrabromo-
3,4,5,6-Tetrabromo-1,2-benzenedicarboxylic acid
Tetrabromophthalic acid
Perbromophthalic acid
3,4,5,6-Tetrabromophthalic acid
Identifiers:
SMILES:
O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
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)
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 | 481.72 g/mol | CAS Common Chemistry |
| 481.71600000000007 g/mol | RDKit | |
| 477.668656944 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 | RDKit |
