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Molecule
3-Phenoxypropionic Acid
CAS: 7170-38-9 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7170-38-9
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
7170-38-9
SMILES
O=C(O)CCOc1ccccc1
InChI Key
BUSOTUQRURCMCM-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
Names and Synonyms
- 3-Phenoxypropionic Acid Synonym
- Propanoic acid, 3-phenoxy- Synonym
- Propionic acid, 3-phenoxy- Synonym
- 3-Phenoxypropanoic acid Synonym
- β-Phenoxypropionic acid Synonym
- 3-Phenoxypropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.176 g/mol | RDKit | |
| Boiling Point | 240 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCOC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BUSOTUQRURCMCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97.5 °C | CAS Common Chemistry |
| Name | 3-Phenoxypropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.5400999999999998 | RDKit |
| 1.5401 | RDKit | |
| Molar Refractivity | 44.18980000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
