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Molecule
2,6-Dichloro-4-Methylphenol
CAS: 2432-12-4 · C7H6Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2432-12-4
- Molecular Formula
- C7H6Cl2O
- Molecular Mass
- 177.03 g/mol
Identifiers
CAS Registry Number
2432-12-4
SMILES
Cc1cc(Cl)c(O)c(Cl)c1
InChI Key
YXEOEPYIBGTLML-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3
Names and Synonyms
- 2,6-Dichloro-4-Methylphenol Synonym
- Phenol, 2,6-dichloro-4-methyl- Synonym
- p-Cresol, 2,6-dichloro- Synonym
- 2,6-Dichloro-4-methylphenol Synonym
- 4-Methyl-2,6-dichlorophenol Synonym
- 2,6-Dichloro-p-cresol Synonym
- NSC 407750 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.03 g/mol | CAS Common Chemistry |
| 177.024 g/mol | chempirical lib | |
| Boiling Point | 231 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(C=C(Cl)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXEOEPYIBGTLML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-methylphenol | 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 | 3.0074200000000006 | RDKit |
| 3.0074 | RDKit | |
| Molar Refractivity | 42.86380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 175.979570172 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
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MW = 177.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Cl2O.
