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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
Phenyl alcohol
Monophenol
ENT 1814
NSC 36808
2-Allphenol
Phenol
Carbolic acid
Hydroxybenzene
Monohydroxybenzene
Oxybenzene
Phenic acid
Phenyl hydrate
Phenyl hydroxide
Phenylic acid
Phenylic alcohol
Benzenol
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3921999999999999 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.106799999999993 | RDKit |
