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Molecule
Phenyl Phosphorodiamidate
CAS: 7450-69-3 · C6H9N2O2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7450-69-3
- Molecular Formula
- C6H9N2O2P
- Molecular Mass
- 172.12 g/mol
Identifiers
CAS Registry Number
7450-69-3
SMILES
NP(N)(=O)Oc1ccccc1
InChI Key
AYRRNFHDJUXLEQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H4,7,8,9)
Names and Synonyms
- Phenyl Phosphorodiamidate Common Name
- Phosphorodiamidic acid, phenyl ester Synonym
- Phenyl phosphorodiamidate Synonym
- Diamidophosphoric acid phenyl ester Synonym
- Phenyl diamidophosphate Synonym
- Phenyl phosphate diamide Synonym
- Phosphoric acid phenyl ester diamide Synonym
- [(Diaminophosphoryl)oxy]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.12 g/mol | CAS Common Chemistry |
| 172.124 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenyl_phosphorodiamidate | CAS Common Chemistry |
| Canonical SMILES | O=P(OC=1C=CC=CC1)(N)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H4,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=AYRRNFHDJUXLEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Name | Phenyl phosphorodiamidate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.34 Ų | RDKit |
| LogP | 1.0909000000000002 | RDKit |
| 1.0909 | RDKit | |
| Molar Refractivity | 43.05130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.040164158 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.
