Back to Search
1-Phenylcyclopropanecarboxylic Acid
CAS: 6120-95-2 | C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6120-95-2
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
1-Phenylcyclopropanecarboxylic Acid
Cyclopropanecarboxylic acid, 1-phenyl-
1-Phenylcyclopropanecarboxylic acid
1-Phenyl-1-cyclopropanecarboxylic acid
NSC 154619
1-Phenylcyclopropylcarboxylic acid
Identifiers:
SMILES:
O=C(O)C1(c2ccccc2)CC1
InChI:
InChI=1S/C10H10O2/c11-9(12)10(6-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
Key Properties
Melting Point
84.8-86.1 °C @ Solvent: Water
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 | 162.19 g/mol | CAS Common Chemistry |
| 162.18799999999996 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c11-9(12)10(6-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IWWCCNVRNHTGLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84.8-86.1 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 1-Phenylcyclopropanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8028 | RDKit |
| Molar Refractivity | 44.989800000000024 | RDKit |
