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4-Chloro-Α-Methylbenzeneacetic Acid
CAS: 938-95-4 | C9H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
938-95-4
Molecular Formula:
C9H9ClO2
Molecular Mass:
184.62 g/mol
Names and Synonyms:
4-Chloro-Α-Methylbenzeneacetic Acid
Benzeneacetic acid, 4-chloro-α-methyl-
Hydratropic acid, p-chloro-
4-Chloro-α-methylbenzeneacetic acid
2-(4-Chlorophenyl)propionic acid
2-(p-Chlorophenyl)propionic acid
p-Chloro-α-methylphenylacetic acid
2-(4-Chlorophenyl)propanoic acid
(±)-2-(p-Chlorophenyl)propionic acid
(±)-2-(4-Chlorophenyl)propionic acid
4-Chloro-α-methylphenylacetic acid
Identifiers:
SMILES:
CC(C(=O)O)c1ccc(Cl)cc1
InChI:
InChI=1S/C9H9ClO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)
Key Properties
Melting Point
58-58.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999999 g/mol | RDKit | |
| 184.029107208 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 47.50280000000002 | RDKit |
