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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 Mass:
94.50 g/mol
Names and Synonyms:
Chloroacetic Acid
Acetic acid, 2-chloro-
Acetic acid, chloro-
2-Chloroacetic acid
Chloracetic acid
Chloroacetic acid
Chloroethanoic acid
α-Chloroacetic acid
Monochloroacetic acid
Monochloroethanoic acid
MKhUK
MCA
NSC 142
NSC 42970
MCAA
Identifiers:
SMILES:
O=C(O)CCl
InChI:
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
Key Properties
Boiling Point
189 °C
CAS Common Chemistry
Melting Point
63 °C
CAS Common Chemistry
Density
1.40 g/cm³
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 | 94.50 g/mol | CAS Common Chemistry |
| 94.49700000000001 g/mol | RDKit | |
| 93.982157016 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4043 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloroacetic_acid | CAS Common Chemistry |
| Boiling Point | 189 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=FOCAUTSVDIKZOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | Chloroacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.3098 | RDKit |
| Molar Refractivity | 18.3558 | RDKit |
