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4-Bromophenol
CAS: 106-41-2 | C6H5BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-41-2
Molecular Formula:
C6H5BrO
Molecular Mass:
173.01 g/mol
Names and Synonyms:
4-Bromophenol
Phenol, 4-bromo-
Phenol, p-bromo-
4-Bromophenol
p-Bromophenol
p-Bromohydroxybenzene
p-Bromophenic acid
1-Bromo-4-hydroxybenzene
NSC 4970
4-Hydroxyphenyl bromide
4-Hydroxybromobenzene
Identifiers:
SMILES:
Oc1ccc(Br)cc1
InChI:
InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
Key Properties
Boiling Point
238 °C
CAS Common Chemistry
Melting Point
66.4 °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 |
| 173.00900000000001 g/mol | RDKit | |
| 171.95237688 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 | RDKit |
