Back to Search
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 Weight:
108.13999999999999 g/mol
Names and Synonyms:
P-Cresol
Phenol, 4-methyl-
p-Cresol
4-Methylphenol
4-Cresol
p-Cresylic acid
p-Hydroxytoluene
p-Methylphenol
p-Oxytoluene
p-Methylhydroxybenzene
p-Toluol
4-Hydroxytoluene
p-Tolyl alcohol
1-Hydroxy-4-methylbenzene
NSC 3696
1-Methyl-4-hydroxybenzene
Identifiers:
SMILES:
Cc1ccc(O)cc1
InChI:
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 108.14 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/P-Cresol None | Legacy Database |
| cas-boiling-point | 201.8 °C None | Legacy Database |
| cas-canonical-smile | OC1=CC=C(C=C1)C None | Legacy Database |
| cas-density | 1.0185 g/cm3 @ Temp: 40 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IWDCLRJOBJJRNH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 35.5 °C None | Legacy Database |
| cas-name | p-Cresol None | Legacy Database |
| wikipedia-name | p-Cresol None | Legacy Database |
| LogP | 1.7006199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.13999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.843799999999995 | RDKit |
