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Molecule
3-(3-Chlorophenyl)Propanoic Acid
CAS: 21640-48-2 · C9H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21640-48-2
- Molecular Formula
- C9H9ClO2
- Molecular Mass
- 184.62 g/mol
Identifiers
CAS Registry Number
21640-48-2
SMILES
O=C(O)CCc1cccc(Cl)c1
InChI Key
CLTDVBQNUHHYCA-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
Names and Synonyms
- 3-(3-Chlorophenyl)Propanoic Acid Synonym
- Benzenepropanoic acid, 3-chloro- Synonym
- Hydrocinnamic acid, m-chloro- Synonym
- 3-Chlorobenzenepropanoic acid Synonym
- 3-Chloro-β-phenylpropionic acid Synonym
- m-Chlorohydrocinnamic acid Synonym
- 3-Chlorohydrocinnamic acid Synonym
- 3-[3-Chlorophenyl]propionic acid Synonym
- 3-(3-Chlorophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999999 g/mol | RDKit | |
| 184.622 g/mol | RDKit | |
| 184.619 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CLTDVBQNUHHYCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-74 °C | CAS Common Chemistry |
| Name | 3-(3-Chlorophenyl)propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.3572000000000006 | RDKit |
| 2.3572 | RDKit | |
| 2.13 | chempirical lib | |
| Molar Refractivity | 47.40880000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 184.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 184.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
