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Molecule
2-Methylresorcinol
CAS: 608-25-3 · C7H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 608-25-3
- Molecular Formula
- C7H8O2
- Molecular Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
608-25-3
SMILES
Cc1c(O)cccc1O
InChI Key
ZTMADXFOCUXMJE-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3
Names and Synonyms
- 2-Methylresorcinol Systematic Name
- 1,3-Benzenediol, 2-methyl- Synonym
- Resorcinol, 2-methyl- Synonym
- 2-Methyl-1,3-benzenediol Synonym
- Toluene-2,6-diol Synonym
- 2-Methylresorcinol Synonym
- 2-Methylresorcin Synonym
- 1,3-Dihydroxy-2-methylbenzene Synonym
- 2,6-Dihydroxytoluene Synonym
- 2-Methyl-1,3-dihydroxybenzene Synonym
- NSC 66524 Synonym
- Rodol MRP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.13899999999997 g/mol | RDKit | |
| 124.139 g/mol | RDKit | |
| Boiling Point | 264 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=CC(O)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTMADXFOCUXMJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | 2-Methylresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.4062199999999998 | RDKit |
| 1.4062 | RDKit | |
| Molar Refractivity | 34.5086 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 124.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 124.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2.
