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Molecule
Phosphoric Acid, Mono(4-Nitrophenyl) Ester, Compd. With 2-Amino-2-(Hydroxymethyl)-1,3-Propanediol (1:2)
CAS: 68189-42-4 · C10H17N2O9P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68189-42-4
- Molecular Formula
- C10H17N2O9P
- Molecular Mass
- 340.23 g/mol
Identifiers
CAS Registry Number
68189-42-4
SMILES
NC(CO)(CO)CO.O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChI Key
YHAXIYFGQRSQOO-UHFFFAOYSA-N
InChI
InChI=1S/C6H6NO6P.C4H11NO3/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;5-4(1-6,2-7)3-8/h1-4H,(H2,10,11,12);6-8H,1-3,5H2
Names and Synonyms
- Phosphoric Acid, Mono(4-Nitrophenyl) Ester, Compd. With 2-Amino-2-(Hydroxymethyl)-1,3-Propanediol (1:2) Systematic Name
- Phosphoric acid, mono(4-nitrophenyl) ester, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:2) Synonym
- 1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, 4-nitrophenyl phosphate (2:1) (salt) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.23 g/mol | CAS Common Chemistry |
| 340.225 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OP(=O)(O)O)C=C1.OCC(N)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H6NO6P.C4H11NO3/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;5-4(1-6,2-7)3-8/h1-4H,(H2,10,11,12);6-8H,1-3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YHAXIYFGQRSQOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphoric acid, mono(4-nitrophenyl) ester, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 196.60999999999996 Ų | RDKit |
| 196.61 Ų | RDKit | |
| 205.36 Ų | chempirical lib | |
| LogP | -1.2728999999999995 | RDKit |
| -1.2729 | RDKit | |
| Molar Refractivity | 73.94430000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 340.06716675399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
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MW = 340.23 g/mol. Edit any field — others recompute live.
