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Molecule
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
Identifiers
CAS Registry Number
79-11-8
SMILES
O=C(O)CCl
InChI Key
FOCAUTSVDIKZOP-UHFFFAOYSA-N
InChI
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
Names and Synonyms
- Chloroacetic Acid Common Name
- Acetic acid, 2-chloro- Synonym
- Acetic acid, chloro- Synonym
- 2-Chloroacetic acid Synonym
- Chloracetic acid Synonym
- Chloroacetic acid Synonym
- Chloroethanoic acid Synonym
- α-Chloroacetic acid Synonym
- Monochloroacetic acid Synonym
- Monochloroethanoic acid Synonym
- MKhUK Synonym
- MCA Synonym
- NSC 142 Synonym
- NSC 42970 Synonym
- MCAA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.50 g/mol | CAS Common Chemistry |
| 94.49700000000001 g/mol | RDKit | |
| 94.497 g/mol | RDKit | |
| 94.494 g/mol | chempirical lib | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4043 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 93.982157016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 94.50 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
