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2-Chlorobutanoic Acid
CAS: 4170-24-5 | C4H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4170-24-5
Molecular Formula:
C4H7ClO2
Molecular Weight:
122.55099999999997 g/mol
Names and Synonyms:
2-Chlorobutanoic Acid
2-Chloro-n-butyric acid
α-Monochlorobutanoic acid
(RS)-2-Chlorobutyric acid
(RS)-α-Chlorobutyric acid
(±)-2-Chlorobutanoic acid
(±)-α-Chlorobutanoic acid
(±)-2-Chlorobutyric acid
α-Chlorobutyric acid
2-Chlorobutyric acid
2-Chlorobutanoic acid
Butyric acid, α-chloro-
Butyric acid, 2-chloro-
Butanoic acid, 2-chloro-
Identifiers:
SMILES:
CCC(Cl)C(=O)O
InChI:
InChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.55 g/mol | Legacy Database |
| density | 1.19 g/cm³ | Legacy Database |
| cas-boiling-point | 109.5 °C @ Press: 24 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(Cl)CC None | Legacy Database |
| cas-density | 1.189 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=RVBUZBPJAGZHSQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 76.2-77 °C None | Legacy Database |
| cas-name | 2-Chlorobutanoic acid None | Legacy Database |
| LogP | 1.0884 | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.56779999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.55099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.013457144 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
