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Molecule
2-Chloro-2-Propenoic Acid
CAS: 598-79-8 · C3H3ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 598-79-8
- Molecular Formula
- C3H3ClO2
- Molecular Mass
- 106.51 g/mol
Identifiers
CAS Registry Number
598-79-8
SMILES
C=C(Cl)C(=O)O
InChI Key
SZTBMYHIYNGYIA-UHFFFAOYSA-N
InChI
InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)
Names and Synonyms
- 2-Chloro-2-Propenoic Acid Synonym
- 2-Propenoic acid, 2-chloro- Synonym
- Acrylic acid, 2-chloro- Synonym
- 2-Chloro-2-propenoic acid Synonym
- α-Chloroacrylic acid Synonym
- 2-Chloroacrylic acid Synonym
- Chloroacrylic acid Synonym
- 2-Chloropropenoic acid Synonym
- NSC 97174 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.51 g/mol | CAS Common Chemistry |
| 106.50799999999998 g/mol | RDKit | |
| 106.508 g/mol | RDKit | |
| 106.505 g/mol | chempirical lib | |
| 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 |
| 0.8235 | RDKit | |
| 0.75 | chempirical lib | |
| Molar Refractivity | 22.628799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 105.982157016 g/mol | RDKit |
| Boiling Point | 178-179 °C @ 722 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 106.51 g/mol. Edit any field — others recompute live.
