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4-Methoxybenzophenone
CAS: 611-94-9 | C14H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-94-9
Molecular Formula:
C14H12O2
Molecular Mass:
212.25 g/mol
Names and Synonyms:
4-Methoxybenzophenone
Methanone, (4-methoxyphenyl)phenyl-
Benzophenone, 4-methoxy-
Benzophenone, p-methoxy-
(4-Methoxyphenyl)phenylmethanone
p-Methoxybenzophenone
4-Methoxybenzophenone
Phenyl p-anisyl ketone
p-Methoxyphenyl phenyl ketone
4-Methoxyphenyl phenyl ketone
4-Benzoylanisole
NSC 2194
p-Benzoylanisole
Identifiers:
SMILES:
COc1ccc(C(=O)c2ccccc2)cc1
InChI:
InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3
Key Properties
Boiling Point
355 °C
CAS Common Chemistry
Melting Point
61.5 °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 | 212.25 g/mol | CAS Common Chemistry |
| 212.24800000000002 g/mol | RDKit | |
| 212.083729624 g/mol | RDKit | |
| Boiling Point | 355 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SWFHGTMLYIBPPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | 4-Methoxybenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9262000000000015 | RDKit |
| Molar Refractivity | 62.86850000000003 | RDKit |
