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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
Names and Synonyms:
2-Bromophenol
Phenol, 2-bromo-
Phenol, o-bromo-
2-Bromophenol
o-Bromophenol
NSC 6970
2-Hydroxy-1-bromobenzene
2-Bromo-3-hydroxybenzene
Identifiers:
SMILES:
Oc1ccccc1Br
InChI:
InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
Key Properties
Boiling Point
194.5 °C
CAS Common Chemistry
Melting Point
5.6 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.01 g/mol | CAS Common Chemistry |
| 173.009 g/mol | RDKit | |
| 171.95237688 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 | RDKit |
