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Molecule
Tribromoacetic Acid
CAS: 75-96-7 · C2HBr3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75-96-7
- Molecular Formula
- C2HBr3O2
- Molecular Mass
- 296.74 g/mol
Identifiers
CAS Registry Number
75-96-7
SMILES
O=C(O)C(Br)(Br)Br
InChI Key
QIONYIKHPASLHO-UHFFFAOYSA-N
InChI
InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)
Names and Synonyms
- Tribromoacetic Acid Common Name
- Acetic acid, 2,2,2-tribromo- Synonym
- Acetic acid, tribromo- Synonym
- 2,2,2-Tribromoacetic acid Synonym
- Tribromoacetic acid Synonym
- NSC 171102 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.74 g/mol | CAS Common Chemistry |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 293.75266557200007 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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0 ppm
| 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 = 296.74 g/mol. Edit any field — others recompute live.
