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2-Chloro-2-Propenoic Acid
CAS: 598-79-8 | C3H3ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-79-8
Molecular Formula:
C3H3ClO2
Molecular Weight:
106.50799999999998 g/mol
Names and Synonyms:
2-Chloro-2-Propenoic Acid
2-Propenoic acid, 2-chloro-
Acrylic acid, 2-chloro-
2-Chloro-2-propenoic acid
α-Chloroacrylic acid
2-Chloroacrylic acid
Chloroacrylic acid
2-Chloropropenoic acid
NSC 97174
Identifiers:
SMILES:
C=C(Cl)C(=O)O
InChI:
InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)
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 | 106.51 g/mol | Legacy Database |
| cas-boiling-point | 178-179 °C @ Press: 722 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(Cl)=C None | Legacy Database |
| cas-inchi | InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=SZTBMYHIYNGYIA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 64-65 °C None | Legacy Database |
| cas-name | 2-Chloro-2-propenoic acid None | Legacy Database |
| LogP | 0.8234999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.50799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 105.982157016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 22.628799999999995 | RDKit |
