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Molecule
2-Diphenylphosphinobenzoic Acid
CAS: 17261-28-8 · C19H15O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17261-28-8
- Molecular Formula
- C19H15O2P
- Molecular Mass
- 306.30 g/mol
Identifiers
CAS Registry Number
17261-28-8
SMILES
O=C(O)c1ccccc1P(c1ccccc1)c1ccccc1
InChI Key
UYRPRYSDOVYCOU-UHFFFAOYSA-N
InChI
InChI=1S/C19H15O2P/c20-19(21)17-13-7-8-14-18(17)22(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,20,21)
Names and Synonyms
- 2-Diphenylphosphinobenzoic Acid Synonym
- Benzoic acid, 2-(diphenylphosphino)- Synonym
- Benzoic acid, o-(diphenylphosphino)- Synonym
- 2-(Diphenylphosphino)benzoic acid Synonym
- o-(Diphenylphosphino)benzoic acid Synonym
- (2-Carboxyphenyl)diphenylphosphine Synonym
- 2-(Diphenylphosphanyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.30 g/mol | CAS Common Chemistry |
| 306.301 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Diphenylphosphinobenzoic_acid | CAS Common Chemistry |
| Boiling Point | 159 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1P(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H15O2P/c20-19(21)17-13-7-8-14-18(17)22(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=UYRPRYSDOVYCOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-167 °C | CAS Common Chemistry |
| Name | 2-(Diphenylphosphino)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.1430000000000016 | RDKit |
| 3.143 | RDKit | |
| 3.24 | chempirical lib | |
| Molar Refractivity | 92.10730000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 306.08096635000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 306.30 g/mol. Edit any field — others recompute live.
