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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
Names and Synonyms:
Benzylphosphonic Acid
Phosphonic acid, P-(phenylmethyl)-
Phosphonic acid, benzyl-
Phosphonic acid, (phenylmethyl)-
P-(Phenylmethyl)phosphonic acid
α-Toluenephosphonic acid
Phenylmethanephosphonic acid
Benzylphosphonic acid
Identifiers:
SMILES:
O=P(O)(O)Cc1ccccc1
InChI:
InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
Key Properties
Melting Point
165 °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 | 172.12 g/mol | CAS Common Chemistry |
| 172.028930778 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 42.19010000000002 | RDKit |
