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4-Methylbenzhydrol
CAS: 1517-63-1 | C14H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1517-63-1
Molecular Formula:
C14H14O
Molecular Mass:
198.27 g/mol
Names and Synonyms:
4-Methylbenzhydrol
Benzenemethanol, 4-methyl-α-phenyl-
Benzhydrol, 4-methyl-
4-Methyl-α-phenylbenzenemethanol
4-Methylbenzhydrol
p-Methylbenzhydrol
Phenyl-p-tolylmethanol
α-(4-Methylphenyl)benzenemethanol
α-(4-Methylphenyl)phenylmethanol
4-Methylphenyl(phenyl)methanol
Phenyl(4-tolyl)methanol
NSC 5324
1-(4-Methylphenyl)-1-phenylmethanol
Identifiers:
SMILES:
Cc1ccc(C(O)c2ccccc2)cc1
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
Key Properties
Melting Point
50-54 °C
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 | |
| 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 |
| Molar Refractivity | 61.682800000000036 | RDKit |
