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Molecule
O-Chlorophenoxyacetic Acid
CAS: 614-61-9 · C8H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 614-61-9
- Molecular Formula
- C8H7ClO3
- Molecular Mass
- 186.59 g/mol
Identifiers
CAS Registry Number
614-61-9
SMILES
O=C(O)COc1ccccc1Cl
InChI Key
OPQYFNRLWBWCST-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
Names and Synonyms
- O-Chlorophenoxyacetic Acid Common Name
- Acetic acid, 2-(2-chlorophenoxy)- Synonym
- Acetic acid, (o-chlorophenoxy)- Synonym
- Acetic acid, (2-chlorophenoxy)- Synonym
- 2-(2-Chlorophenoxy)acetic acid Synonym
- o-Chlorophenoxyacetic acid Synonym
- (2-Chlorophenoxy)acetic acid Synonym
- NSC 8454 Synonym
- 2-(o-Chlorophenoxy)acetic acid Synonym
- Ortho-chlorophenoxyacetic acid 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=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OPQYFNRLWBWCST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | o-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
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200 ppm
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| 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.
