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Molecule
1-(4-Chlorophenyl)Cyclohexanecarboxylic Acid
CAS: 58880-37-8 · C13H15ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58880-37-8
- Molecular Formula
- C13H15ClO2
- Molecular Mass
- 238.71 g/mol
Identifiers
CAS Registry Number
58880-37-8
SMILES
O=C(O)C1(c2ccc(Cl)cc2)CCCCC1
InChI Key
UPNXUJXIIZGXLQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-(4-Chlorophenyl)Cyclohexanecarboxylic Acid Systematic Name
- Cyclohexanecarboxylic acid, 1-(4-chlorophenyl)- Synonym
- 1-(4-Chlorophenyl)cyclohexanecarboxylic acid Synonym
- TAI 746 Synonym
- 1-(4-Chlorophenyl)cyclohexane-1-carboxylic acid Synonym
- 1-(4-Chlorophenyl)-1-cyclohexanecarboxylicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.71 g/mol | CAS Common Chemistry |
| 238.71399999999994 g/mol | RDKit | |
| 238.714 g/mol | RDKit | |
| 238.711 g/mol | chempirical lib | |
| 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 |
| 3.6265 | RDKit | |
| 3.44 | chempirical lib | |
| Molar Refractivity | 63.850800000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 238.0760574 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 238.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15ClO2.
