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3-Methylbenzophenone
CAS: 643-65-2 | C14H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
643-65-2
Molecular Formula:
C14H12O
Molecular Mass:
196.25 g/mol
Names and Synonyms:
3-Methylbenzophenone
Methanone, (3-methylphenyl)phenyl-
Benzophenone, 3-methyl-
(3-Methylphenyl)phenylmethanone
3-Methylbenzophenone
m-Methylbenzophenone
Phenyl m-tolyl ketone
3-Benzoyltoluene
Phenyl 3-tolyl ketone
Phenyl(m-tolyl)methanone
Identifiers:
SMILES:
Cc1cccc(C(=O)c2ccccc2)c1
InChI:
InChI=1S/C14H12O/c1-11-6-5-9-13(10-11)14(15)12-7-3-2-4-8-12/h2-10H,1H3
Key Properties
Boiling Point
317 °C
CAS Common Chemistry
Melting Point
159-160 °C
CAS Common Chemistry
Density
1.10 g/cm³
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 | 196.25 g/mol | CAS Common Chemistry |
| 196.24900000000002 g/mol | RDKit | |
| 196.088815004 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.095 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 317 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=CC(=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O/c1-11-6-5-9-13(10-11)14(15)12-7-3-2-4-8-12/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=URBLVRAVOIVZFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-160 °C | CAS Common Chemistry |
| Name | 3-Methylbenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.226020000000002 | RDKit |
| Molar Refractivity | 61.053500000000035 | RDKit |
