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Trans-2-Phenylcyclopropanecarboxylic Acid
CAS: 939-90-2 | C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
939-90-2
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
Trans-2-Phenylcyclopropanecarboxylic Acid
Cyclopropanecarboxylic acid, 2-phenyl-, (1R,2R)-rel-
Cyclopropanecarboxylic acid, 2-phenyl-, trans-
rel-(1R,2R)-2-Phenylcyclopropanecarboxylic acid
trans-2-Phenylcyclopropanecarboxylic acid
trans-2-Phenyl-1-cyclopropanecarboxylic acid
(±)-trans-2-Phenyl-1-cyclopropanecarboxylic acid
NSC 40846
trans-2-Phenylcyclopropane-1-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1C[C@H]1c1ccccc1
InChI:
InChI=1/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/s2
Key Properties
Boiling Point
128 °C @ Press: 0.18 Torr
CAS Common Chemistry
Melting Point
91 °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 | 162.19 g/mol | CAS Common Chemistry |
| 162.18800000000002 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Boiling Point | 128 °C @ Press: 0.18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CC1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=AHDDRJBFJBDEPW-BRJQIKQINA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | trans-2-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 | 1.8747 | RDKit |
| Molar Refractivity | 44.925800000000024 | RDKit |
