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Chloroacetic Acid
CAS: 79-11-8 | C2H3ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-11-8
Molecular Formula:
C2H3ClO2
Molecular Weight:
94.49700000000001 g/mol
Names and Synonyms:
Chloroacetic Acid
MCAA
NSC 42970
NSC 142
MCA
MKhUK
Monochloroethanoic acid
Monochloroacetic acid
α-Chloroacetic acid
Chloroethanoic acid
Chloroacetic acid
Chloracetic acid
2-Chloroacetic acid
Acetic acid, chloro-
Acetic acid, 2-chloro-
Identifiers:
SMILES:
O=C(O)CCl
InChI:
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.49700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 93.982157016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3098 | RDKit |
| molecular_mass | 94.50 g/mol | Legacy Database |
| density | 1.40 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chloroacetic_acid None | Legacy Database |
| cas-boiling-point | 189 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)CCl None | Legacy Database |
| cas-density | 1.4043 g/cm3 @ Temp: 40 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=FOCAUTSVDIKZOP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 63 °C None | Legacy Database |
| cas-name | Chloroacetic acid None | Legacy Database |
| wikipedia-name | Chloroacetic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.3558 | RDKit |
