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Molecule
Cyclopropyl(4-Methoxyphenyl)Methanone
CAS: 7152-03-6 · C11H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7152-03-6
- Molecular Formula
- C11H12O2
- Molecular Mass
- 176.21 g/mol
Identifiers
CAS Registry Number
7152-03-6
SMILES
COc1ccc(C(=O)C2CC2)cc1
InChI Key
YKZSVEVTRUSPOQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8H,2-3H2,1H3
Names and Synonyms
- Cyclopropyl(4-Methoxyphenyl)Methanone Synonym
- Methanone, cyclopropyl(4-methoxyphenyl)- Synonym
- Ketone, cyclopropyl p-methoxyphenyl Synonym
- Cyclopropyl(4-methoxyphenyl)methanone Synonym
- Cyclopropyl 4-methoxyphenyl ketone Synonym
- p-Anisoylcyclopropane Synonym
- p-Anisyl cyclopropyl ketone Synonym
- Cyclopropyl p-methoxyphenyl ketone Synonym
- 4-Methoxyphenyl cyclopropyl ketone Synonym
- NSC 71980 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.21 g/mol | CAS Common Chemistry |
| 176.21499999999997 g/mol | RDKit | |
| 176.215 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 |
| 2.2879 | RDKit | |
| 2.09 | chempirical lib | |
| Molar Refractivity | 50.048500000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 176.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 176.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O2.
