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Molecule
4-(4-Chlorophenyl)Cyclohexanecarboxylic Acid
CAS: 95233-37-7 · C13H15ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95233-37-7
- Molecular Formula
- C13H15ClO2
- Molecular Mass
- 238.71 g/mol
Identifiers
CAS Registry Number
95233-37-7
SMILES
O=C(O)C1CCC(c2ccc(Cl)cc2)CC1
InChI Key
NXXDIEYTMQYWJU-UHFFFAOYSA-N
InChI
InChI=1S/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)
Names and Synonyms
- 4-(4-Chlorophenyl)Cyclohexanecarboxylic Acid Systematic Name
- Cyclohexanecarboxylic acid, 4-(4-chlorophenyl)- Synonym
- 4-(4-Chlorophenyl)cyclohexanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.71 g/mol | CAS Common Chemistry |
| 238.714 g/mol | RDKit | |
| 238.711 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1CCC(C2=CC=C(Cl)C=C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/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) | CAS Common Chemistry |
| InChI Key | InChIKey=NXXDIEYTMQYWJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 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 |
| 3.6984 | RDKit | |
| 3.44 | chempirical lib | |
| Molar Refractivity | 63.786800000000035 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...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
