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1-(4-Chlorophenyl)Cyclohexanecarboxylic Acid
CAS: 58880-37-8 | C13H15ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58880-37-8
Molecular Formula:
C13H15ClO2
Molecular Mass:
238.71 g/mol
Names and Synonyms:
1-(4-Chlorophenyl)Cyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 1-(4-chlorophenyl)-
1-(4-Chlorophenyl)cyclohexanecarboxylic acid
TAI 746
1-(4-Chlorophenyl)cyclohexane-1-carboxylic acid
1-(4-Chlorophenyl)-1-cyclohexanecarboxylicacid
Identifiers:
SMILES:
O=C(O)C1(c2ccc(Cl)cc2)CCCCC1
InChI:
InChI=1S/C13H15ClO2/c14-11-6-4-10(5-7-11)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)
Key Properties
Melting Point
153-154 °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 |
| 238.71399999999994 g/mol | RDKit | |
| 238.0760574 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C2=CC=C(Cl)C=C2)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15ClO2/c14-11-6-4-10(5-7-11)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=UPNXUJXIIZGXLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | 1-(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 | 3.6265000000000027 | RDKit |
| Molar Refractivity | 63.850800000000035 | RDKit |
