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4-Bromo-6-Chloro-2-Cresol
CAS: 7530-27-0 | C7H6BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7530-27-0
Molecular Formula:
C7H6BrClO
Molecular Mass:
221.48 g/mol
Names and Synonyms:
4-Bromo-6-Chloro-2-Cresol
Phenol, 4-bromo-2-chloro-6-methyl-
o-Cresol, 4-bromo-6-chloro-
4-Bromo-2-chloro-6-methylphenol
2-Chloro-4-bromo-6-methylphenol
4-Bromo-6-chloro-o-cresol
4-Bromo-6-chloro-2-methylphenol
4-Bromo-6-chloro-2-cresol
NSC 96968
Identifiers:
SMILES:
Cc1cc(Br)cc(Cl)c1O
InChI:
InChI=1S/C7H6BrClO/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3
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 | 221.48 g/mol | CAS Common Chemistry |
| 221.48100000000002 g/mol | RDKit | |
| 219.929054592 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=C(Br)C=C(C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrClO/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IDDUDPYBPXKGCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-6-chloro-2-cresol | 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 | 3.11652 | RDKit |
| Molar Refractivity | 45.55380000000002 | RDKit |
