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Molecule
2-Phenoxybenzoic Acid
CAS: 2243-42-7 · C13H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2243-42-7
- Molecular Formula
- C13H10O3
- Molecular Mass
- 214.22 g/mol
Identifiers
CAS Registry Number
2243-42-7
SMILES
O=C(O)c1ccccc1Oc1ccccc1
InChI Key
PKRSYEPBQPFNRB-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)
Names and Synonyms
- 2-Phenoxybenzoic Acid Systematic Name
- Benzoic acid, 2-phenoxy- Synonym
- Benzoic acid, o-phenoxy- Synonym
- 2-Phenoxybenzoic acid Synonym
- o-Phenoxybenzoic acid Synonym
- NSC 39656 Synonym
- 2-(Phenyloxy)benzoic acid Synonym
- 2-PBA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.22 g/mol | CAS Common Chemistry |
| Boiling Point | 355 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1OC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=PKRSYEPBQPFNRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | 2-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 |
| 3.1771 | RDKit | |
| Molar Refractivity | 59.917300000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 214.06299418 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 = 214.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O3.
