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Molecule
3-Chlorophenoxyacetic Acid
CAS: 588-32-9 · C8H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 588-32-9
- Molecular Formula
- C8H7ClO3
- Molecular Mass
- 186.59 g/mol
Identifiers
CAS Registry Number
588-32-9
SMILES
O=C(O)COc1cccc(Cl)c1
InChI Key
XSBUXVWJQVTYLC-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
Names and Synonyms
- 3-Chlorophenoxyacetic Acid Systematic Name
- Acetic acid, 2-(3-chlorophenoxy)- Synonym
- Acetic acid, (m-chlorophenoxy)- Synonym
- Acetic acid, (3-chlorophenoxy)- Synonym
- 2-(3-Chlorophenoxy)acetic acid Synonym
- 3-Chlorophenoxyacetic acid Synonym
- m-Chlorophenoxyacetic acid Synonym
- NSC 30115 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.59 g/mol | CAS Common Chemistry |
| 186.594 g/mol | RDKit | |
| 186.591 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)COC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XSBUXVWJQVTYLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109.7-110.2 °C | CAS Common Chemistry |
| Name | 3-Chlorophenoxyacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.8034000000000001 | RDKit |
| 1.8034 | RDKit | |
| Molar Refractivity | 44.58280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.00837176399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 186.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO3.
