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Molecule
Phosphoric Acid, Mono(4-Nitrophenyl) Ester, Compd. With Cyclohexanamine (1:2)
CAS: 52483-84-8 · C12H19N2O6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52483-84-8
- Molecular Formula
- C12H19N2O6P
- Molecular Mass
- 318.27 g/mol
Identifiers
CAS Registry Number
52483-84-8
SMILES
NC1CCCCC1.O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChI Key
ZSQHHDJKKVASHV-UHFFFAOYSA-N
InChI
InChI=1S/C6H6NO6P.C6H13N/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;7-6-4-2-1-3-5-6/h1-4H,(H2,10,11,12);6H,1-5,7H2
Names and Synonyms
- Phosphoric Acid, Mono(4-Nitrophenyl) Ester, Compd. With Cyclohexanamine (1:2) Systematic Name
- Phosphoric acid, mono(4-nitrophenyl) ester, compd. with cyclohexanamine (1:2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.27 g/mol | CAS Common Chemistry |
| 318.266 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OP(=O)(O)O)C=C1.NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6NO6P.C6H13N/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;7-6-4-2-1-3-5-6/h1-4H,(H2,10,11,12);6H,1-5,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSQHHDJKKVASHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphoric acid, mono(4-nitrophenyl) ester, compd. with cyclohexanamine (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 135.92000000000002 Ų | RDKit |
| 135.92 Ų | RDKit | |
| 144.67 Ų | chempirical lib | |
| LogP | 2.344100000000001 | RDKit |
| 2.3441 | RDKit | |
| Molar Refractivity | 76.82890000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 318.098072958 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 318.27 g/mol. Edit any field — others recompute live.
