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Molecule
3-(4-Chlorophenoxy)Propanoic Acid
CAS: 3284-79-5 · C9H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3284-79-5
- Molecular Formula
- C9H9ClO3
- Molecular Mass
- 200.62 g/mol
Identifiers
CAS Registry Number
3284-79-5
SMILES
O=C(O)CCOc1ccc(Cl)cc1
InChI Key
OWHJDUCBLVMRBJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
Names and Synonyms
- 3-(4-Chlorophenoxy)Propanoic Acid Systematic Name
- Propanoic acid, 3-(4-chlorophenoxy)- Synonym
- Propionic acid, 3-(p-chlorophenoxy)- Synonym
- 3-(4-Chlorophenoxy)propanoic acid Synonym
- β-(4-Chlorophenoxy)propionic acid Synonym
- 3-(p-Chlorophenoxy)propionic acid Synonym
- 3-(4-Chlorophenoxy)propionic acid Synonym
- NSC 48113 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.62 g/mol | CAS Common Chemistry |
| 200.621 g/mol | RDKit | |
| 200.618 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCOC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OWHJDUCBLVMRBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C | CAS Common Chemistry |
| Name | 3-(4-Chlorophenoxy)propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.1935000000000002 | RDKit |
| 2.1935 | RDKit | |
| Molar Refractivity | 49.199800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 200.024021828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
80
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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 = 200.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO3.
