Back to Search
1-(4-Methoxyphenyl)Cyclopropanecarboxylic Acid
CAS: 16728-01-1 | C11H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16728-01-1
Molecular Formula:
C11H12O3
Molecular Mass:
192.21 g/mol
Names and Synonyms:
1-(4-Methoxyphenyl)Cyclopropanecarboxylic Acid
Cyclopropanecarboxylic acid, 1-(4-methoxyphenyl)-
Cyclopropanecarboxylic acid, 1-(p-methoxyphenyl)-
1-(4-Methoxyphenyl)cyclopropanecarboxylic acid
1-(4-Methoxyphenyl)-1-cyclopropanecarboxylic acid
NSC 158249
Identifiers:
SMILES:
COc1ccc(C2(C(=O)O)CC2)cc1
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)
Key Properties
Melting Point
122-123 °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 | 192.21 g/mol | CAS Common Chemistry |
| 192.21399999999997 g/mol | RDKit | |
| 192.078644244 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 |
| Molar Refractivity | 51.54180000000002 | RDKit |
