Back to Search
Molecule
Pyrophosphoric Acid
CAS: 2466-09-3 · H4O7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2466-09-3
- Molecular Formula
- H4O7P2
- Molecular Mass
- 177.97 g/mol
Identifiers
CAS Registry Number
2466-09-3
SMILES
O=P(O)(O)OP(=O)(O)O
InChI Key
XPPKVPWEQAFLFU-UHFFFAOYSA-N
InChI
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
Names and Synonyms
- Pyrophosphoric Acid Synonym
- Diphosphoric acid Synonym
- Pyrophosphoric acid Synonym
- Diphosphoric acid (H4P2O7) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.97 g/mol | CAS Common Chemistry |
| 177.973 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrophosphoric_acid | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)OP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | Pyrophosphoric acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 124.29000000000002 Ų | RDKit |
| 124.29 Ų | RDKit | |
| LogP | -0.8116000000000001 | RDKit |
| -0.8116 | RDKit | |
| Molar Refractivity | 25.17319999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.94322572800002 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
Convert
Quick conversion
MW = 177.97 g/mol. Edit any field — others recompute live.
