Back to Search
Phenol
CAS: 108-95-2 | C6H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-95-2
Molecular Formula:
C6H6O
Molecular Weight:
94.11299999999999 g/mol
Names and Synonyms:
Phenol
Synonym
Phenyl alcohol
Synonym
Monophenol
Synonym
ENT 1814
Synonym
NSC 36808
Synonym
2-Allphenol
Synonym
Phenol
Synonym
Carbolic acid
Synonym
Hydroxybenzene
Synonym
Monohydroxybenzene
Synonym
Oxybenzene
Synonym
Phenic acid
Synonym
Phenyl hydrate
Synonym
Phenyl hydroxide
Synonym
Phenylic acid
Synonym
Phenylic alcohol
Synonym
Benzenol
Synonym
Identifiers:
SMILES:
Oc1ccccc1
InChI:
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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 | 94.11 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phenol None | Legacy Database |
| cas-boiling-point | 181.75 °C @ Press: 760.0 Torr None | Legacy Database |
| cas-canonical-smile | OC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.071 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H None | Legacy Database |
| cas-inchi-key | InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 40.91 °C None | Legacy Database |
| cas-name | Phenol None | Legacy Database |
| wikipedia-name | Phenol None | Legacy Database |
| LogP | 1.3921999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.11299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.041864812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 28.106799999999993 | RDKit |