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Molecule
M-Cresol
CAS: 108-39-4 · C7H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 108-39-4
- Molecular Formula
- C7H8O
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
108-39-4
SMILES
Cc1cccc(O)c1
InChI Key
RLSSMJSEOOYNOY-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
Names and Synonyms
- M-Cresol Common Name
- Phenol, 3-methyl- Synonym
- m-Cresol Synonym
- 3-Methylphenol Synonym
- m-Cresylic acid Synonym
- m-Kresol Synonym
- m-Oxytoluene Synonym
- 1-Hydroxy-3-methylbenzene Synonym
- 3-Cresol Synonym
- 3-Hydroxytoluene Synonym
- m-Toluol Synonym
- m-Methylphenol Synonym
- m-Hydroxytoluene Synonym
- meta-Cresol Synonym
- NSC 8768 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.13999999999999 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.034 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/M-Cresol | CAS Common Chemistry |
| Boiling Point | 202 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RLSSMJSEOOYNOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11-12 °C | CAS Common Chemistry |
| Name | m-Cresol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.7006199999999998 | RDKit |
| 1.7006 | RDKit | |
| Molar Refractivity | 32.843799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 108.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 108.14 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O.
