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Trans-4-(4-Chlorophenyl)Cyclohexanecarboxylic Acid
CAS: 49708-81-8 | C13H15ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49708-81-8
Molecular Formula:
C13H15ClO2
Molecular Mass:
238.71 g/mol
Names and Synonyms:
Trans-4-(4-Chlorophenyl)Cyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 4-(4-chlorophenyl)-, trans-
trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid
trans-4-(p-Chlorophenyl)cyclohexanecarboxylic acid
Identifiers:
SMILES:
O=C(O)[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1
InChI:
InChI=1/C13H15ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)/t9-,11-
Key Properties
Melting Point
235 °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 | 238.71 g/mol | CAS Common Chemistry |
| 238.714 g/mol | RDKit | |
| 238.0760574 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(C2=CC=C(Cl)C=C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C13H15ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)/t9-,11- | CAS Common Chemistry |
| InChI Key | InChIKey=NXXDIEYTMQYWJU-HOMQSWHANA-N | CAS Common Chemistry |
| Melting Point | 235 °C | CAS Common Chemistry |
| Name | trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.698400000000003 | RDKit |
| Molar Refractivity | 63.786800000000035 | RDKit |
