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Molecule
2-Benzylphenol
CAS: 28994-41-4 · C13H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28994-41-4
- Molecular Formula
- C13H12O
- Molecular Mass
- 184.24 g/mol
Identifiers
CAS Registry Number
28994-41-4
SMILES
Oc1ccccc1Cc1ccccc1
InChI Key
CDMGNVWZXRKJNS-UHFFFAOYSA-N
InChI
InChI=1S/C13H12O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,14H,10H2
Names and Synonyms
- 2-Benzylphenol Systematic Name
- Phenol, 2-(phenylmethyl)- Synonym
- o-Cresol, α-phenyl- Synonym
- 2-(Phenylmethyl)phenol Synonym
- o-Benzylphenol Synonym
- (2-Hydroxydiphenyl)methane Synonym
- α-Phenyl-o-cresol Synonym
- Delegol T Synonym
- o-Hydroxydiphenylmethane Synonym
- 2-Benzylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 21 °C | CAS Common Chemistry |
| Name | 2-Benzylphenol | CAS Common Chemistry |
| InChI Key | InChIKey=CDMGNVWZXRKJNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.23800000000003 g/mol | RDKit | |
| 184.238 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1102 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 312 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,14H,10H2 | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.9830000000000014 | RDKit |
| 2.983 | RDKit | |
| Molar Refractivity | 57.35480000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 184.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 184.24 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12O.
