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2-Bromo-4-Chlorophenol
CAS: 695-96-5 | C6H4BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
695-96-5
Molecular Formula:
C6H4BrClO
Molecular Mass:
207.45 g/mol
Names and Synonyms:
2-Bromo-4-Chlorophenol
Phenol, 2-bromo-4-chloro-
2-Bromo-4-chlorophenol
NSC 59695
Identifiers:
SMILES:
Oc1ccc(Cl)cc1Br
InChI:
InChI=1S/C6H4BrClO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H
Key Properties
Boiling Point
228-235 °C
CAS Common Chemistry
Melting Point
31 °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 | 207.45 g/mol | CAS Common Chemistry |
| 207.454 g/mol | RDKit | |
| 205.913404528 g/mol | RDKit | |
| Boiling Point | 228-235 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(O)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrClO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=ZIYRDJLAJYTELF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-chlorophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.8081000000000005 | RDKit |
| Molar Refractivity | 40.81680000000001 | RDKit |
