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Molecule
4-Methylbenzhydrol
CAS: 1517-63-1 · C14H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1517-63-1
- Molecular Formula
- C14H14O
- Molecular Mass
- 198.27 g/mol
Identifiers
CAS Registry Number
1517-63-1
SMILES
Cc1ccc(C(O)c2ccccc2)cc1
InChI Key
IHASOVONMUHDND-UHFFFAOYSA-N
InChI
InChI=1S/C14H14O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10,14-15H,1H3
Names and Synonyms
- 4-Methylbenzhydrol Synonym
- Benzenemethanol, 4-methyl-α-phenyl- Synonym
- Benzhydrol, 4-methyl- Synonym
- 4-Methyl-α-phenylbenzenemethanol Synonym
- 4-Methylbenzhydrol Synonym
- p-Methylbenzhydrol Synonym
- Phenyl-p-tolylmethanol Synonym
- α-(4-Methylphenyl)benzenemethanol Synonym
- α-(4-Methylphenyl)phenylmethanol Synonym
- 4-Methylphenyl(phenyl)methanol Synonym
- Phenyl(4-tolyl)methanol Synonym
- NSC 5324 Synonym
- 1-(4-Methylphenyl)-1-phenylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.27 g/mol | CAS Common Chemistry |
| 198.26500000000001 g/mol | RDKit | |
| 198.265 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CC=CC1)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10,14-15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHASOVONMUHDND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-54 °C | CAS Common Chemistry |
| Name | 4-Methylbenzhydrol | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.076720000000001 | RDKit |
| 3.0767 | RDKit | |
| 2.78 | chempirical lib | |
| Molar Refractivity | 61.682800000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 198.104465068 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
0 ppm
| 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 = 198.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14O.
