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Molecule
1-(4-Methoxyphenyl)Cyclopropanecarboxylic Acid
CAS: 16728-01-1 · C11H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16728-01-1
- Molecular Formula
- C11H12O3
- Molecular Mass
- 192.21 g/mol
Identifiers
CAS Registry Number
16728-01-1
SMILES
COc1ccc(C2(C(=O)O)CC2)cc1
InChI Key
WCPFQQHADRJANG-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3/c1-14-9-4-2-8(3-5-9)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
Names and Synonyms
- 1-(4-Methoxyphenyl)Cyclopropanecarboxylic Acid Systematic Name
- Cyclopropanecarboxylic acid, 1-(4-methoxyphenyl)- Synonym
- Cyclopropanecarboxylic acid, 1-(p-methoxyphenyl)- Synonym
- 1-(4-Methoxyphenyl)cyclopropanecarboxylic acid Synonym
- 1-(4-Methoxyphenyl)-1-cyclopropanecarboxylic acid Synonym
- NSC 158249 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.21399999999997 g/mol | RDKit | |
| 192.214 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C2=CC=C(OC)C=C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-14-9-4-2-8(3-5-9)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=WCPFQQHADRJANG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-123 °C | CAS Common Chemistry |
| Name | 1-(4-Methoxyphenyl)cyclopropanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.8114 | RDKit |
| 1.8 | chempirical lib | |
| Molar Refractivity | 51.54180000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 192.078644244 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 = 192.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3.
