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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 94.11299999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 94.041864812 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Physical Properties | 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 | Legacy Database | |
| cas-boiling-point | 181.75 °C @ Press: 760.0 Torr | Legacy Database | |
| cas-canonical-smile | OC=1C=CC=CC1 | Legacy Database | |
| cas-density | 1.071 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H | Legacy Database | |
| cas-inchi-key | InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 40.91 °C | Legacy Database | |
| cas-name | Phenol | Legacy Database | |
| wikipedia-name | Phenol | Legacy Database | |
| Molar | Molar Refractivity | 28.106799999999993 | RDKit |
