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Molecule
Benzylphosphonic Acid
CAS: 6881-57-8 · C7H9O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6881-57-8
- Molecular Formula
- C7H9O3P
- Molecular Mass
- 172.12 g/mol
Identifiers
CAS Registry Number
6881-57-8
SMILES
O=P(O)(O)Cc1ccccc1
InChI Key
OGBVRMYSNSKIEF-UHFFFAOYSA-N
InChI
InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
Names and Synonyms
- Benzylphosphonic Acid Common Name
- Phosphonic acid, P-(phenylmethyl)- Synonym
- Phosphonic acid, benzyl- Synonym
- Phosphonic acid, (phenylmethyl)- Synonym
- P-(Phenylmethyl)phosphonic acid Synonym
- α-Toluenephosphonic acid Synonym
- Phenylmethanephosphonic acid Synonym
- Benzylphosphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.12 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OGBVRMYSNSKIEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | Benzylphosphonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.3642999999999998 | RDKit |
| 1.3643 | RDKit | |
| Molar Refractivity | 42.19010000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 172.028930778 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 = 172.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9O3P.
