Back to Search
Tribromoacetic Acid
CAS: 75-96-7 | C2HBr3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-96-7
Molecular Formula:
C2HBr3O2
Molecular Mass:
296.74 g/mol
Names and Synonyms:
Tribromoacetic Acid
Acetic acid, 2,2,2-tribromo-
Acetic acid, tribromo-
2,2,2-Tribromoacetic acid
Tribromoacetic acid
NSC 171102
Identifiers:
SMILES:
O=C(O)C(Br)(Br)Br
InChI:
InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)
Key Properties
Melting Point
132 °C
CAS Common Chemistry
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 | 296.74 g/mol | CAS Common Chemistry |
| 293.75266557200007 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tribromoacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Br)(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=QIONYIKHPASLHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | Tribromoacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9095 | RDKit |
| Molar Refractivity | 37.1478 | RDKit |
