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Molecule
2-Methylbenzhydrol
CAS: 5472-13-9 · C14H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5472-13-9
- Molecular Formula
- C14H14O
- Molecular Mass
- 198.27 g/mol
Identifiers
CAS Registry Number
5472-13-9
SMILES
Cc1ccccc1C(O)c1ccccc1
InChI Key
MXHXXJOHFRHBFB-UHFFFAOYSA-N
InChI
InChI=1S/C14H14O/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,14-15H,1H3
Names and Synonyms
- 2-Methylbenzhydrol Systematic Name
- Benzenemethanol, 2-methyl-α-phenyl- Synonym
- Benzhydrol, 2-methyl- Synonym
- 2-Methyl-α-phenylbenzenemethanol Synonym
- o-Methylbenzhydrol Synonym
- 2-Methylbenzhydrol Synonym
- (2-Methylphenyl)phenylmethanol Synonym
- α-(2-Methylphenyl)benzenemethanol Synonym
- Phenyl(2-tolyl)methanol Synonym
- NSC 27910 Synonym
- α-(2-Methylphenyl)benzyl alcohol Synonym
- Phenyl(o-tolyl)methanol 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)C=2C=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,14-15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MXHXXJOHFRHBFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2-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 |
| Boiling Point | 143-144 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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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MW = 198.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14O.
