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Molecule
3-Bromophenol
CAS: 591-20-8 · C6H5BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 591-20-8
- Molecular Formula
- C6H5BrO
- Molecular Mass
- 173.01 g/mol
Identifiers
CAS Registry Number
591-20-8
SMILES
Oc1cccc(Br)c1
InChI Key
MNOJRWOWILAHAV-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H
Names and Synonyms
- 3-Bromophenol Systematic Name
- Phenol, 3-bromo- Synonym
- Phenol, m-bromo- Synonym
- 3-Bromophenol Synonym
- m-Bromophenol 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 | 236.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=MNOJRWOWILAHAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | 3-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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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
