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Molecule
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 Mass
- 151.12 g/mol
Identifiers
CAS Registry Number
126-11-4
SMILES
O=[N+]([O-])C(CO)(CO)CO
InChI Key
OLQJQHSAWMFDJE-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2
Names and Synonyms
- Tris(Hydroxymethyl)Nitromethane Common Name
- 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro- Synonym
- 2-(Hydroxymethyl)-2-nitro-1,3-propanediol Synonym
- Isobutylglycerol, nitro- Synonym
- 2-Nitro-2-(hydroxymethyl)-1,3-propanediol Synonym
- Trihydroxymethylnitromethane Synonym
- Trimethylolnitromethane Synonym
- Tris(hydroxymethyl)nitromethane Synonym
- Nitroisobutylglycerol Synonym
- 2-(Hydroxymethyl)-2-nitropropanediol Synonym
- Nitrotris(hydroxymethyl)methane Synonym
- 1,3-Dihydroxy-2-(hydroxymethyl)-2-nitropropane Synonym
- Tris Nitro Synonym
- Nitrotrimethylolmethane Synonym
- NSC 17675 Synonym
- NSC 2344 Synonym
- 1-Nitro-1,1,1-tris(hydroxymethyl)methane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.12 g/mol | CAS Common Chemistry |
| 151.118 g/mol | RDKit | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.458 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C(CO)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OLQJQHSAWMFDJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | Tris(hydroxymethyl)nitromethane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 103.83000000000001 Ų | RDKit |
| 103.83 Ų | RDKit | |
| 98.99 Ų | chempirical lib | |
| LogP | -2.0212 | RDKit |
| Molar Refractivity | 30.982799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 151.048072388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 151.12 g/mol; density = 1.460 g/mL. Edit any field — others recompute live.
