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4-Bromo-2,5-Dichlorophenol
CAS: 1940-42-7 | C6H3BrCl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1940-42-7
- Molecular Formula
- C6H3BrCl2O
- Molecular Mass
- 241.90 g/mol
Identifiers
CAS Registry Number
1940-42-7
SMILES
Oc1cc(Cl)c(Br)cc1Cl
InChI Key
HWWKEEKUMAZJLL-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrCl2O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
Names and Synonyms
- 4-Bromo-2,5-Dichlorophenol Systematic Name
- Phenol, 4-bromo-2,5-dichloro- Synonym
- 4-Bromo-2,5-dichlorophenol Synonym
- 2,5-Dichloro-4-bromophenol Synonym
- Phosvel phenol Synonym
- Leptophos phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.90 g/mol | CAS Common Chemistry |
| 241.899 g/mol | RDKit | |
| 241.893 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC(O)=C(Cl)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrCl2O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=HWWKEEKUMAZJLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C | CAS Common Chemistry |
| Name | 4-Bromo-2,5-dichlorophenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.4615 | RDKit |
| Molar Refractivity | 45.826800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.874432176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C6H3BrCl2O.
