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Cyclopropyl(4-Methoxyphenyl)Methanone
CAS: 7152-03-6 | C11H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7152-03-6
Molecular Formula:
C11H12O2
Molecular Mass:
176.21 g/mol
Names and Synonyms:
Cyclopropyl(4-Methoxyphenyl)Methanone
Methanone, cyclopropyl(4-methoxyphenyl)-
Ketone, cyclopropyl p-methoxyphenyl
Cyclopropyl(4-methoxyphenyl)methanone
Cyclopropyl 4-methoxyphenyl ketone
p-Anisoylcyclopropane
p-Anisyl cyclopropyl ketone
Cyclopropyl p-methoxyphenyl ketone
4-Methoxyphenyl cyclopropyl ketone
NSC 71980
Identifiers:
SMILES:
COc1ccc(C(=O)C2CC2)cc1
InChI:
InChI=1S/C11H12O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8H,2-3H2,1H3
Key Properties
Melting Point
41-42 °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 | 176.21 g/mol | CAS Common Chemistry |
| 176.21499999999997 g/mol | RDKit | |
| 176.083729624 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1)C2CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YKZSVEVTRUSPOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C | CAS Common Chemistry |
| Name | Cyclopropyl(4-methoxyphenyl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2879000000000005 | RDKit |
| Molar Refractivity | 50.048500000000026 | RDKit |
