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Molecule
4-Chloro-Α-Methylbenzeneacetic Acid
CAS: 938-95-4 · C9H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 938-95-4
- Molecular Formula
- C9H9ClO2
- Molecular Mass
- 184.62 g/mol
Identifiers
CAS Registry Number
938-95-4
SMILES
CC(C(=O)O)c1ccc(Cl)cc1
InChI Key
YOZILQVNIWNPFP-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)
Names and Synonyms
- 4-Chloro-Α-Methylbenzeneacetic Acid Synonym
- Benzeneacetic acid, 4-chloro-α-methyl- Synonym
- Hydratropic acid, p-chloro- Synonym
- 4-Chloro-α-methylbenzeneacetic acid Synonym
- 2-(4-Chlorophenyl)propionic acid Synonym
- 2-(p-Chlorophenyl)propionic acid Synonym
- p-Chloro-α-methylphenylacetic acid Synonym
- 2-(4-Chlorophenyl)propanoic acid Synonym
- (±)-2-(p-Chlorophenyl)propionic acid Synonym
- (±)-2-(4-Chlorophenyl)propionic acid Synonym
- 4-Chloro-α-methylphenylacetic 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 | |
| Name | 4-Chloro-α-methylbenzeneacetic acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C1=CC=C(Cl)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YOZILQVNIWNPFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-58.5 °C | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.5281000000000002 | RDKit |
| 2.5281 | RDKit | |
| Molar Refractivity | 47.50280000000002 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
9
8
7
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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 = 184.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
