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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 Mass:
106.51 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)
Key Properties
Boiling Point
178-179 °C @ Press: 722 Torr
CAS Common Chemistry
Melting Point
64-65 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.51 g/mol | CAS Common Chemistry |
| 106.50799999999998 g/mol | RDKit | |
| 105.982157016 g/mol | RDKit | |
| Boiling Point | 178-179 °C @ Press: 722 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Cl)=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=SZTBMYHIYNGYIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | 2-Chloro-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8234999999999999 | RDKit |
| Molar Refractivity | 22.628799999999995 | RDKit |
