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2-(4-Chlorophenyl)-3-Methylbutyric Acid
CAS: 2012-74-0 | C11H13ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2012-74-0
Molecular Formula:
C11H13ClO2
Molecular Mass:
212.68 g/mol
Names and Synonyms:
2-(4-Chlorophenyl)-3-Methylbutyric Acid
Benzeneacetic acid, 4-chloro-α-(1-methylethyl)-
Butyric acid, 2-(p-chlorophenyl)-3-methyl-
4-Chloro-α-(1-methylethyl)benzeneacetic acid
4-Chloro-α-isopropylphenylacetic acid
2-(p-Chlorophenyl)-3-methylbutyric acid
2-(4-Chlorophenyl)isovaleric acid
2-(4-Chlorophenyl)-3-methylbutanoic acid
2-(4-Chlorophenyl)-3-methylbutyric acid
4-Chloro-α-isopropylbenzeneacetic acid
(±)-2-(p-Chlorophenyl)-3-methylbutyric acid
(±)-α-Isopropyl-4-chlorophenylacetic acid
(±)-2-(4-Chlorophenyl)-3-methylbutanoic acid
(±)-2-(4-Chlorophenyl)isovaleric acid
dl-2-(4-Chlorophenyl)-3-methylbutyric acid
(RS)-2-(4-Chlorophenyl)-3-methylbutyric acid
(±)-2-(4-Chlorophenyl)-3-methylbutyric acid
Racemic fenvaleric acid
(±)-Fenvaleric acid
(RS)-Fenvaleric acid
Identifiers:
SMILES:
CC(C)C(C(=O)O)c1ccc(Cl)cc1
InChI:
InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
Key Properties
Melting Point
89-90 °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 | 212.68 g/mol | CAS Common Chemistry |
| 212.676 g/mol | RDKit | |
| 212.060407336 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(Cl)C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VTJMSIIXXKNIDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C | CAS Common Chemistry |
| Name | 2-(4-Chlorophenyl)-3-methylbutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.164200000000001 | RDKit |
| Molar Refractivity | 56.66680000000003 | RDKit |
