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Molecule
1-(4-Chlorophenyl)Cyclobutanecarboxylic Acid
CAS: 50921-39-6 · C11H11ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50921-39-6
- Molecular Formula
- C11H11ClO2
- Molecular Mass
- 210.66 g/mol
Identifiers
CAS Registry Number
50921-39-6
SMILES
O=C(O)C1(c2ccc(Cl)cc2)CCC1
InChI Key
XYSRHOKREWGGFE-UHFFFAOYSA-N
InChI
InChI=1S/C11H11ClO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)
Names and Synonyms
- 1-(4-Chlorophenyl)Cyclobutanecarboxylic Acid Synonym
- Cyclobutanecarboxylic acid, 1-(4-chlorophenyl)- Synonym
- 1-(4-Chlorophenyl)cyclobutanecarboxylic acid Synonym
- 1-(4-Chlorophenyl)-1-cyclobutanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.66 g/mol | CAS Common Chemistry |
| 210.65999999999997 g/mol | RDKit | |
| 210.657 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1(C2=CC=C(Cl)C=C2)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11ClO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XYSRHOKREWGGFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)cyclobutanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.846300000000001 | RDKit |
| 2.8463 | RDKit | |
| 2.66 | chempirical lib | |
| Molar Refractivity | 54.616800000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 210.044757272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 210.66 g/mol. Edit any field — others recompute live.
