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Molecule
3-Chloro-2,2-Dimethylpropanoic Acid
CAS: 13511-38-1 · C5H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13511-38-1
- Molecular Formula
- C5H9ClO2
- Molecular Mass
- 136.58 g/mol
Identifiers
CAS Registry Number
13511-38-1
SMILES
CC(C)(CCl)C(=O)O
InChI Key
YBJGQSNSAWZZHL-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)
Names and Synonyms
- 3-Chloro-2,2-Dimethylpropanoic Acid Synonym
- Propanoic acid, 3-chloro-2,2-dimethyl- Synonym
- Propionic acid, 3-chloro-2,2-dimethyl- Synonym
- 3-Chloro-2,2-dimethylpropanoic acid Synonym
- β-Chloro-α,α-dimethylpropionic acid Synonym
- Chloropivalic acid Synonym
- 3-Chloropivalic acid Synonym
- β-Chloropivalic acid Synonym
- Chlorotrimethylacetic acid Synonym
- 3-Chloro-2,2-dimethylpropionic acid Synonym
- NSC 89696 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.58 g/mol | CAS Common Chemistry |
| 136.578 g/mol | RDKit | |
| 136.575 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(C)(C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YBJGQSNSAWZZHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41.5 °C | CAS Common Chemistry |
| Name | 3-Chloro-2,2-dimethylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.336 | RDKit |
| Molar Refractivity | 32.13679999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 136.029107208 g/mol | RDKit |
| Boiling Point | 90-120 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 136.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO2.
