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Molecule
2-Chloro-6-Methylphenol
CAS: 87-64-9 · C7H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-64-9
- Molecular Formula
- C7H7ClO
- Molecular Mass
- 142.59 g/mol
Identifiers
CAS Registry Number
87-64-9
SMILES
Cc1cccc(Cl)c1O
InChI Key
YPNZJHFXFVLXSE-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3
Names and Synonyms
- 2-Chloro-6-Methylphenol Systematic Name
- Phenol, 2-chloro-6-methyl- Synonym
- o-Cresol, 6-chloro- Synonym
- 2-Chloro-6-methylphenol Synonym
- 6-Chloro-o-cresol Synonym
- 2-Methyl-6-chlorophenol Synonym
- 6-Chloro-2-methylphenol Synonym
- 3-Chloro-2-hydroxytoluene Synonym
- NSC 2878 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.59 g/mol | CAS Common Chemistry |
| 142.585 g/mol | RDKit | |
| 142.582 g/mol | chempirical lib | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.1950 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 189 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YPNZJHFXFVLXSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-methylphenol | 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 | 2.3540200000000007 | RDKit |
| 2.354 | RDKit | |
| Molar Refractivity | 37.85380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 142.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 142.59 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClO.
