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Molecule
2,6-Dibromophenol
CAS: 608-33-3 · C6H4Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 608-33-3
- Molecular Formula
- C6H4Br2O
- Molecular Mass
- 251.90 g/mol
Identifiers
CAS Registry Number
608-33-3
SMILES
Oc1c(Br)cccc1Br
InChI Key
SSIZLKDLDKIHEV-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
Names and Synonyms
- 2,6-Dibromophenol Systematic Name
- Phenol, 2,6-dibromo- Synonym
- 2,6-Dibromophenol Synonym
- NSC 6214 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.90 g/mol | CAS Common Chemistry |
| 251.905 g/mol | RDKit | |
| Boiling Point | 255 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(Br)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=SSIZLKDLDKIHEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | 2,6-Dibromophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.9172000000000002 | RDKit |
| 2.9172 | RDKit | |
| Molar Refractivity | 43.50680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.862888948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 251.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Br2O.
