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Molecule
2,4,6-Tribromoresorcinol
CAS: 2437-49-2 · C6H3Br3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2437-49-2
- Molecular Formula
- C6H3Br3O2
- Molecular Mass
- 346.80 g/mol
Identifiers
CAS Registry Number
2437-49-2
SMILES
Oc1c(Br)cc(Br)c(O)c1Br
InChI Key
YADZSMVDNYXOOB-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Br3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H
Names and Synonyms
- 2,4,6-Tribromoresorcinol Synonym
- 1,3-Benzenediol, 2,4,6-tribromo- Synonym
- Resorcinol, 2,4,6-tribromo- Synonym
- 2,4,6-Tribromo-1,3-benzenediol Synonym
- 2,4,6-Tribromoresorcinol Synonym
- 2,4,6-Tribromo-3-hydroxyphenol Synonym
- 1,3,5-Tribromo-2,4-dihydroxybenzene Synonym
- NSC 10857 Synonym
- 1,3,5-Tribromo-2,6-dihydroxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.80 g/mol | CAS Common Chemistry |
| 346.8 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(Br)C(O)=C(Br)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Br3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=YADZSMVDNYXOOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-116 °C | CAS Common Chemistry |
| Name | 2,4,6-Tribromoresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.3852999999999995 | RDKit |
| 3.3853 | RDKit | |
| Molar Refractivity | 52.87160000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 343.76831563600007 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.
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MW = 346.80 g/mol. Edit any field — others recompute live.
