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Molecule
2-Chlorobutanoic Acid
CAS: 4170-24-5 · C4H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4170-24-5
- Molecular Formula
- C4H7ClO2
- Molecular Mass
- 122.55 g/mol
Identifiers
CAS Registry Number
4170-24-5
SMILES
CCC(Cl)C(=O)O
InChI Key
RVBUZBPJAGZHSQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
Names and Synonyms
- 2-Chlorobutanoic Acid Systematic Name
- Butanoic acid, 2-chloro- Synonym
- Butyric acid, 2-chloro- Synonym
- Butyric acid, α-chloro- Synonym
- 2-Chlorobutanoic acid Synonym
- 2-Chlorobutyric acid Synonym
- α-Chlorobutyric acid Synonym
- (±)-2-Chlorobutyric acid Synonym
- (±)-α-Chlorobutanoic acid Synonym
- (±)-2-Chlorobutanoic acid Synonym
- (RS)-α-Chlorobutyric acid Synonym
- (RS)-2-Chlorobutyric acid Synonym
- α-Monochlorobutanoic acid Synonym
- 2-Chloro-n-butyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.55 g/mol | CAS Common Chemistry |
| 122.55099999999997 g/mol | RDKit | |
| 122.551 g/mol | RDKit | |
| 122.548 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.189 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C(Cl)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=RVBUZBPJAGZHSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76.2-77 °C | CAS Common Chemistry |
| Name | 2-Chlorobutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.0884 | RDKit |
| Molar Refractivity | 27.56779999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 122.013457144 g/mol | RDKit |
| Boiling Point | 109.5 °C @ 24 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 122.55 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO2.
