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Molecule
1-(4-Chlorophenyl)Cyclopropanecarboxylic Acid
CAS: 72934-37-3 · C10H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72934-37-3
- Molecular Formula
- C10H9ClO2
- Molecular Mass
- 196.63 g/mol
Identifiers
CAS Registry Number
72934-37-3
SMILES
O=C(O)C1(c2ccc(Cl)cc2)CC1
InChI Key
YAHLWSGIQJATGG-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClO2/c11-8-3-1-7(2-4-8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
Names and Synonyms
- 1-(4-Chlorophenyl)Cyclopropanecarboxylic Acid Synonym
- Cyclopropanecarboxylic acid, 1-(4-chlorophenyl)- Synonym
- 1-(4-Chlorophenyl)cyclopropanecarboxylic acid Synonym
- 1-(4-Chlorophenyl)-1-cyclopropanecarboxylic acid Synonym
- NSC 152142 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.63 g/mol | CAS Common Chemistry |
| 196.63299999999998 g/mol | RDKit | |
| 196.633 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C2=CC=C(Cl)C=C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClO2/c11-8-3-1-7(2-4-8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YAHLWSGIQJATGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-156 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)cyclopropanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.456200000000001 | RDKit |
| 2.4562 | RDKit | |
| 2.27 | chempirical lib | |
| Molar Refractivity | 49.99980000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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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 = 196.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9ClO2.
