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3-Phenoxybenzoic Acid
CAS: 3739-38-6 | C13H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3739-38-6
Molecular Formula:
C13H10O3
Molecular Mass:
214.22 g/mol
Names and Synonyms:
3-Phenoxybenzoic Acid
Benzoic acid, 3-phenoxy-
Benzoic acid, m-phenoxy-
3-Phenoxybenzoic acid
m-Phenoxybenzoic acid
m-(Phenyloxy)benzoic acid
3-PBA
Identifiers:
SMILES:
O=C(O)c1cccc(Oc2ccccc2)c1
InChI:
InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
Key Properties
Melting Point
149-150 °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 | 214.22 g/mol | CAS Common Chemistry |
| 214.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(OC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=NXTDJHZGHOFSQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | 3-Phenoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.177100000000001 | RDKit |
| Molar Refractivity | 59.917300000000026 | RDKit |
