Back to Search
Molecule
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
Identifiers
CAS Registry Number
2012-74-0
SMILES
CC(C)C(C(=O)O)c1ccc(Cl)cc1
InChI Key
VTJMSIIXXKNIDJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-(4-Chlorophenyl)-3-Methylbutyric Acid Systematic Name
- Benzeneacetic acid, 4-chloro-α-(1-methylethyl)- Synonym
- Butyric acid, 2-(p-chlorophenyl)-3-methyl- Synonym
- 4-Chloro-α-(1-methylethyl)benzeneacetic acid Synonym
- 4-Chloro-α-isopropylphenylacetic acid Synonym
- 2-(p-Chlorophenyl)-3-methylbutyric acid Synonym
- 2-(4-Chlorophenyl)isovaleric acid Synonym
- 2-(4-Chlorophenyl)-3-methylbutanoic acid Synonym
- 2-(4-Chlorophenyl)-3-methylbutyric acid Synonym
- 4-Chloro-α-isopropylbenzeneacetic acid Synonym
- (±)-2-(p-Chlorophenyl)-3-methylbutyric acid Synonym
- (±)-α-Isopropyl-4-chlorophenylacetic acid Synonym
- (±)-2-(4-Chlorophenyl)-3-methylbutanoic acid Synonym
- (±)-2-(4-Chlorophenyl)isovaleric acid Synonym
- dl-2-(4-Chlorophenyl)-3-methylbutyric acid Synonym
- (RS)-2-(4-Chlorophenyl)-3-methylbutyric acid Synonym
- (±)-2-(4-Chlorophenyl)-3-methylbutyric acid Synonym
- Racemic fenvaleric acid Synonym
- (±)-Fenvaleric acid Synonym
- (RS)-Fenvaleric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.68 g/mol | CAS Common Chemistry |
| 212.676 g/mol | RDKit | |
| 212.673 g/mol | chempirical lib | |
| 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 |
| 3.1642 | RDKit | |
| 2.91 | chempirical lib | |
| Molar Refractivity | 56.66680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 212.060407336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 212.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13ClO2.
