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Molecule
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 Mass
- 94.11 g/mol
Identifiers
CAS Registry Number
108-95-2
SMILES
Oc1ccccc1
InChI Key
ISWSIDIOOBJBQZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.11 g/mol | CAS Common Chemistry |
| 94.11299999999999 g/mol | RDKit | |
| 94.113 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.071 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenol | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H | CAS Common Chemistry |
| InChI Key | InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40.91 °C | CAS Common Chemistry |
| Name | Phenol | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.3921999999999999 | RDKit |
| 1.3922 | RDKit | |
| Molar Refractivity | 28.106799999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 94.041864812 g/mol | RDKit |
| Boiling Point | 181.75 °C @ 760.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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.
External Resources
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Quick conversion
MW = 94.11 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
