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4-Bromo-3-Chlorophenol
CAS: 13631-21-5 | C6H4BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13631-21-5
Molecular Formula:
C6H4BrClO
Molecular Mass:
207.45 g/mol
Names and Synonyms:
4-Bromo-3-Chlorophenol
Phenol, 4-bromo-3-chloro-
4-Bromo-3-chlorophenol
3-Chloro-4-bromophenol
Identifiers:
SMILES:
Oc1ccc(Br)c(Cl)c1
InChI:
InChI=1S/C6H4BrClO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
Key Properties
Melting Point
63 °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 | |
| Canonical SMILES | ClC1=CC(O)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrClO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=FQEYHIPPYOSPLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | 4-Bromo-3-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 |
