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Molecule
3-Chloropropionic Acid
CAS: 107-94-8 · C3H5ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-94-8
- Molecular Formula
- C3H5ClO2
- Molecular Mass
- 108.52 g/mol
Identifiers
CAS Registry Number
107-94-8
SMILES
O=C(O)CCCl
InChI Key
QEYMMOKECZBKAC-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
Names and Synonyms
- 3-Chloropropionic Acid Systematic Name
- Propanoic acid, 3-chloro- Synonym
- Propionic acid, 3-chloro- Synonym
- Propionic acid, β-chloro- Synonym
- 3-Chloropropanoic acid Synonym
- β-Chloropropionic acid Synonym
- β-Monochloropropionic acid Synonym
- 3-Chloropropionic acid Synonym
- NSC 174 Synonym
- NSC 2183 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.52 g/mol | CAS Common Chemistry |
| 108.52400000000002 g/mol | RDKit | |
| 108.524 g/mol | RDKit | |
| 108.521 g/mol | chempirical lib | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2214 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 200 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=QEYMMOKECZBKAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | 3-Chloropropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.6999 | RDKit |
| Molar Refractivity | 22.972799999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 107.99780708 g/mol | RDKit |
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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Quick conversion
MW = 108.52 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5ClO2.
