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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
Names and Synonyms:
O-Chlorophenoxyacetic Acid
Acetic acid, 2-(2-chlorophenoxy)-
Acetic acid, (o-chlorophenoxy)-
Acetic acid, (2-chlorophenoxy)-
2-(2-Chlorophenoxy)acetic acid
o-Chlorophenoxyacetic acid
(2-Chlorophenoxy)acetic acid
NSC 8454
2-(o-Chlorophenoxy)acetic acid
Ortho-chlorophenoxyacetic acid
Identifiers:
SMILES:
O=C(O)COc1ccccc1Cl
InChI:
InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
Key Properties
Melting Point
148-149 °C
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 | 186.59 g/mol | CAS Common Chemistry |
| 186.594 g/mol | RDKit | |
| 186.00837176399997 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 44.58280000000002 | RDKit |
