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Molecule
4-Chloro-Α,Α-Dimethylbenzeneacetic Acid
CAS: 6258-30-6 · C10H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6258-30-6
- Molecular Formula
- C10H11ClO2
- Molecular Mass
- 198.65 g/mol
Identifiers
CAS Registry Number
6258-30-6
SMILES
CC(C)(C(=O)O)c1ccc(Cl)cc1
InChI Key
SSFDAZXGUKDEAH-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)
Names and Synonyms
- 4-Chloro-Α,Α-Dimethylbenzeneacetic Acid Synonym
- Benzeneacetic acid, 4-chloro-α,α-dimethyl- Synonym
- 2-(4-Chlorophenyl)-2-methylpropionic acid Synonym
- 2-(4-Chlorophenyl)-2-methylpropanoic acid Synonym
- Hydratropic acid, α-methyl-p-chloro- Synonym
- Hydratropic acid, p-chloro-α-methyl- Synonym
- 4-Chloro-α,α-dimethylbenzeneacetic acid Synonym
- 2-(p-Chlorophenyl)-2-methylpropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.65 g/mol | CAS Common Chemistry |
| 198.64899999999997 g/mol | RDKit | |
| 198.649 g/mol | RDKit | |
| 198.646 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1929 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C(C1=CC=C(Cl)C=C1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SSFDAZXGUKDEAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Chloro-α,α-dimethylbenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.7022000000000004 | RDKit |
| 2.7022 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 52.113800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 198.044757272 g/mol | RDKit |
| Boiling Point | 85 °C @ 0.4 Torr | CAS Common Chemistry |
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
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MW = 198.65 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11ClO2.
