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3-Phenoxypropionic Acid
CAS: 7170-38-9 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7170-38-9
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
3-Phenoxypropionic Acid
Propanoic acid, 3-phenoxy-
Propionic acid, 3-phenoxy-
3-Phenoxypropanoic acid
β-Phenoxypropionic acid
3-Phenoxypropionic acid
Identifiers:
SMILES:
O=C(O)CCOc1ccccc1
InChI:
InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
Key Properties
Boiling Point
240 °C
CAS Common Chemistry
Melting Point
97.5 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.06299418 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 |
| Molar Refractivity | 44.18980000000003 | RDKit |
