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2-Methylbenzhydrol
CAS: 5472-13-9 | C14H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5472-13-9
Molecular Formula:
C14H14O
Molecular Mass:
198.27 g/mol
Names and Synonyms:
2-Methylbenzhydrol
Benzenemethanol, 2-methyl-α-phenyl-
Benzhydrol, 2-methyl-
2-Methyl-α-phenylbenzenemethanol
o-Methylbenzhydrol
2-Methylbenzhydrol
(2-Methylphenyl)phenylmethanol
α-(2-Methylphenyl)benzenemethanol
Phenyl(2-tolyl)methanol
NSC 27910
α-(2-Methylphenyl)benzyl alcohol
Phenyl(o-tolyl)methanol
Identifiers:
SMILES:
Cc1ccccc1C(O)c1ccccc1
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
Key Properties
Boiling Point
143-144 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
95 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.27 g/mol | CAS Common Chemistry |
| 198.26500000000001 g/mol | RDKit | |
| 198.104465068 g/mol | RDKit | |
| Boiling Point | 143-144 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 61.682800000000036 | RDKit |
