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Molecule
4-Bromophenol
CAS: 106-41-2 · C6H5BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-41-2
- Molecular Formula
- C6H5BrO
- Molecular Mass
- 173.01 g/mol
Identifiers
CAS Registry Number
106-41-2
SMILES
Oc1ccc(Br)cc1
InChI Key
GZFGOTFRPZRKDS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
Names and Synonyms
- 4-Bromophenol Synonym
- Phenol, 4-bromo- Synonym
- Phenol, p-bromo- Synonym
- 4-Bromophenol Synonym
- p-Bromophenol Synonym
- p-Bromohydroxybenzene Synonym
- p-Bromophenic acid Synonym
- 1-Bromo-4-hydroxybenzene Synonym
- NSC 4970 Synonym
- 4-Hydroxyphenyl bromide Synonym
- 4-Hydroxybromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.01 g/mol | CAS Common Chemistry |
| 173.00900000000001 g/mol | RDKit | |
| 173.009 g/mol | RDKit | |
| Boiling Point | 238 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=GZFGOTFRPZRKDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66.4 °C | CAS Common Chemistry |
| Name | 4-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 | 35.80680000000001 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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
