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Molecule
2-Bromophenol
CAS: 95-56-7 · C6H5BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95-56-7
- Molecular Formula
- C6H5BrO
- Molecular Mass
- 173.01 g/mol
Identifiers
CAS Registry Number
95-56-7
SMILES
Oc1ccccc1Br
InChI Key
VADKRMSMGWJZCF-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
Names and Synonyms
- 2-Bromophenol Synonym
- Phenol, 2-bromo- Synonym
- Phenol, o-bromo- Synonym
- 2-Bromophenol Synonym
- o-Bromophenol Synonym
- NSC 6970 Synonym
- 2-Hydroxy-1-bromobenzene Synonym
- 2-Bromo-3-hydroxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.01 g/mol | CAS Common Chemistry |
| 173.009 g/mol | RDKit | |
| Boiling Point | 194.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=VADKRMSMGWJZCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.6 °C | CAS Common Chemistry |
| Name | 2-Bromophenol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.1547 | RDKit |
| Molar Refractivity | 35.8068 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.95237688 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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20
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 = 173.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrO.
