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Molecule
4-Chlorophenoxyacetic Acid
CAS: 122-88-3 · C8H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-88-3
- Molecular Formula
- C8H7ClO3
- Molecular Mass
- 186.59 g/mol
Identifiers
CAS Registry Number
122-88-3
SMILES
O=C(O)COc1ccc(Cl)cc1
InChI Key
SODPIMGUZLOIPE-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
Names and Synonyms
- 4-Chlorophenoxyacetic Acid Synonym
- Acetic acid, 2-(4-chlorophenoxy)- Synonym
- Acetic acid, (p-chlorophenoxy)- Synonym
- Acetic acid, (4-chlorophenoxy)- Synonym
- 2-(4-Chlorophenoxy)acetic acid Synonym
- 4-CPA Synonym
- Tomatotone Synonym
- (p-Chlorophenoxy)acetic acid Synonym
- (4-Chlorophenoxy)acetic acid Synonym
- BI 12 Synonym
- Tomatone Synonym
- PCPA Synonym
- p-CPA Synonym
- P 10 Synonym
- NSC 8769 Synonym
- NSC 9213 Synonym
- HP 55 Synonym
- 2-(p-Chlorophenoxy)acetic 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 | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.525 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Chlorophenoxyacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SODPIMGUZLOIPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | (4-Chlorophenoxy)acetic acid | CAS Common Chemistry |
| 4-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
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 186.59 g/mol; density = 1.530 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO3.
