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Tris(Hydroxymethyl)Nitromethane
CAS: 126-11-4 | C4H9NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126-11-4
Molecular Formula:
C4H9NO5
Molecular Weight:
151.118 g/mol
Names and Synonyms:
Tris(Hydroxymethyl)Nitromethane
1-Nitro-1,1,1-tris(hydroxymethyl)methane
NSC 2344
NSC 17675
Nitrotrimethylolmethane
Tris Nitro
1,3-Dihydroxy-2-(hydroxymethyl)-2-nitropropane
Nitrotris(hydroxymethyl)methane
2-(Hydroxymethyl)-2-nitropropanediol
Nitroisobutylglycerol
Tris(hydroxymethyl)nitromethane
Trimethylolnitromethane
Trihydroxymethylnitromethane
2-Nitro-2-(hydroxymethyl)-1,3-propanediol
Isobutylglycerol, nitro-
2-(Hydroxymethyl)-2-nitro-1,3-propanediol
1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-
Identifiers:
SMILES:
O=[N+]([O-])C(CO)(CO)CO
InChI:
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.118 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.048072388 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 103.83000000000001 Ų | RDKit |
| Physical Properties | LogP | -2.0212 | RDKit |
| molecular_mass | 151.12 g/mol | Legacy Database | |
| density | 1.46 g/cm³ | Legacy Database | |
| cas-canonical-smile | O=N(=O)C(CO)(CO)CO | Legacy Database | |
| cas-density | 1.458 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2 | Legacy Database | |
| cas-inchi-key | InChIKey=OLQJQHSAWMFDJE-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 165 °C | Legacy Database | |
| cas-name | Tris(hydroxymethyl)nitromethane | Legacy Database | |
| Molar | Molar Refractivity | 30.982799999999987 | RDKit |
