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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
Names and Synonyms:
2-Diphenylphosphinobenzoic Acid
Benzoic acid, 2-(diphenylphosphino)-
Benzoic acid, o-(diphenylphosphino)-
2-(Diphenylphosphino)benzoic acid
o-(Diphenylphosphino)benzoic acid
(2-Carboxyphenyl)diphenylphosphine
2-(Diphenylphosphanyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1P(c1ccccc1)c1ccccc1
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)
Key Properties
Boiling Point
159 °C
CAS Common Chemistry
Melting Point
165-167 °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 | 306.30 g/mol | CAS Common Chemistry |
| 306.301 g/mol | RDKit | |
| 306.08096635000004 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 |
| 2-Diphenylphosphinobenzoic 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 |
| Molar Refractivity | 92.10730000000004 | RDKit |
