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Molecule
4-Benzylphenol
CAS: 101-53-1 · C13H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-53-1
- Molecular Formula
- C13H12O
- Molecular Mass
- 184.24 g/mol
Identifiers
CAS Registry Number
101-53-1
SMILES
Oc1ccc(Cc2ccccc2)cc1
InChI Key
HJSPWKGEPDZNLK-UHFFFAOYSA-N
InChI
InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2
Names and Synonyms
- 4-Benzylphenol Systematic Name
- Phenol, 4-(phenylmethyl)- Synonym
- p-Cresol, α-phenyl- Synonym
- 4-(Phenylmethyl)phenol Synonym
- p-Benzylphenol Synonym
- 4-Hydroxyditane Synonym
- α-Phenyl-p-cresol Synonym
- 4-Benzylphenol Synonym
- Fesiasept Synonym
- p-Hydroxydiphenyl methane Synonym
- 4-Hydroxydiphenylmethane Synonym
- AI 3-1932 Synonym
- NSC 8078 Synonym
- 1-Hydroxy-4-(phenylmethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.23800000000003 g/mol | RDKit | |
| 184.238 g/mol | RDKit | |
| Boiling Point | 322 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HJSPWKGEPDZNLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 4-Benzylphenol | 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 | 2.9830000000000005 | 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 184.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12O.
