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Molecule
1-Phenylcyclopropanecarboxylic Acid
CAS: 6120-95-2 · C10H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6120-95-2
- Molecular Formula
- C10H10O2
- Molecular Mass
- 162.19 g/mol
Identifiers
CAS Registry Number
6120-95-2
SMILES
O=C(O)C1(c2ccccc2)CC1
InChI Key
IWWCCNVRNHTGLV-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-Phenylcyclopropanecarboxylic Acid Systematic Name
- Cyclopropanecarboxylic acid, 1-phenyl- Synonym
- 1-Phenylcyclopropanecarboxylic acid Synonym
- 1-Phenyl-1-cyclopropanecarboxylic acid Synonym
- NSC 154619 Synonym
- 1-Phenylcyclopropylcarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.19 g/mol | CAS Common Chemistry |
| 162.18799999999996 g/mol | RDKit | |
| 162.188 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 |
| 1.7 | chempirical lib | |
| Molar Refractivity | 44.989800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 162.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 162.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O2.
