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Molecule
Phenylphosphonic Acid
CAS: 1571-33-1 · C6H7O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1571-33-1
- Molecular Formula
- C6H7O3P
- Molecular Mass
- 158.09 g/mol
Identifiers
CAS Registry Number
1571-33-1
SMILES
O=P(O)(O)c1ccccc1
InChI Key
QLZHNIAADXEJJP-UHFFFAOYSA-N
InChI
InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
Names and Synonyms
- Phenylphosphonic Acid Synonym
- Phosphonic acid, P-phenyl- Synonym
- Phosphonic acid, phenyl- Synonym
- P-Phenylphosphonic acid Synonym
- Benzenephosphonic acid Synonym
- Phenylphosphonic acid Synonym
- Dihydrogen phenylphosphonate Synonym
- NSC 145 Synonym
- PPA Synonym
- Phenyl-1-phosphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.09 g/mol | CAS Common Chemistry |
| 158.093 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QLZHNIAADXEJJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-166 °C | CAS Common Chemistry |
| Name | Phenylphosphonic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.4895999999999999 | RDKit |
| 0.4896 | RDKit | |
| Molar Refractivity | 38.120100000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.013280714 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 = 158.09 g/mol. Edit any field — others recompute live.
