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Molecule
P-Cresol
CAS: 106-44-5 · C7H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-44-5
- Molecular Formula
- C7H8O
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
106-44-5
SMILES
Cc1ccc(O)cc1
InChI Key
IWDCLRJOBJJRNH-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
Names and Synonyms
- P-Cresol Synonym
- Phenol, 4-methyl- Synonym
- p-Cresol Synonym
- 4-Methylphenol Synonym
- 4-Cresol Synonym
- p-Cresylic acid Synonym
- p-Hydroxytoluene Synonym
- p-Methylphenol Synonym
- p-Oxytoluene Synonym
- p-Methylhydroxybenzene Synonym
- p-Toluol Synonym
- 4-Hydroxytoluene Synonym
- p-Tolyl alcohol Synonym
- 1-Hydroxy-4-methylbenzene Synonym
- NSC 3696 Synonym
- 1-Methyl-4-hydroxybenzene 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 | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0185 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/P-Cresol | CAS Common Chemistry |
| Boiling Point | 201.8 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWDCLRJOBJJRNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35.5 °C | CAS Common Chemistry |
| Name | p-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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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O.
