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Nitroglycerin
CAS: 55-63-0 | C3H5N3O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55-63-0
- Molecular Formula
- C3H5N3O9
- Molecular Mass
- 227.08 g/mol
Identifiers
CAS Registry Number
55-63-0
SMILES
O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChI Key
SNIOPGDIGTZGOP-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
Names and Synonyms
- Nitroglycerin Common Name
- Nitrolande Synonym
- 1,2,3-Propanetriol, 1,2,3-trinitrate Synonym
- Nitroglycerin Synonym
- 1,2,3-Propanetriol, trinitrate Synonym
- Anginine Synonym
- Blasting oil Synonym
- Glonoin Synonym
- Glyceryl nitrate Synonym
- Glyceryl trinitrate Synonym
- GTN Synonym
- NG Synonym
- Niglycon Synonym
- Nitrine-TDC Synonym
- Nitroglycerine Synonym
- Nitroglycerol Synonym
- Nitroglyn Synonym
- Nitrolingual Synonym
- Nitrolowe Synonym
- Nitro-Span Synonym
- NTG Synonym
- Perglottal Synonym
- 1,2,3-Propanetriyl nitrate Synonym
- Trinitrin Synonym
- Trinitroglycerin Synonym
- Trinitroglycerol Synonym
- Glycerol trinitrate Synonym
- Propanetriol trinitrate Synonym
- Angibid Synonym
- Angiolingual Synonym
- Angorin Synonym
- Cardamist Synonym
- Lenitral Synonym
- Myoglycerin Synonym
- Nitromel Synonym
- Nitrong Synonym
- Nitrorectal Synonym
- Nitroretard Synonym
- Nitrolan Synonym
- Nitro-lent Synonym
- Nitrozell retard Synonym
- Nitrostat Synonym
- Trinalgon Synonym
- Klavikordal Synonym
- Nysconitrine Synonym
- Vasoglyn Synonym
- Glycerin trinitrate Synonym
- S.N.G. Synonym
- Gilucor nitro Synonym
- Nitora Synonym
- Trinitrol Synonym
- Nitrostabilin Synonym
- Temponitrin Synonym
- Nitroletten Synonym
- Niglin Synonym
- Nitrol Synonym
- Nitrol (pharmaceutical) Synonym
- Nitrin Synonym
- Nitrine Synonym
- NK 843 Synonym
- Nitro-Dur Synonym
- Nitroderm Synonym
- Chitamite Synonym
- Nitropercuten Synonym
- Penobel 2 Synonym
- Perlinganit Synonym
- Epinitril Synonym
- Deponit Synonym
- Nitro-Bid Synonym
- Transderm-Nitro Synonym
- Nitrocardin Synonym
- Triniplas Synonym
- Minitran Synonym
- Minitran (nitroglycerin) Synonym
- Tridil Synonym
- SDM 71 Synonym
- SDM 75 Synonym
- Nitrogard Synonym
- SDM 77 Synonym
- Millisrol Synonym
- Nitronal Synonym
- Nitrolar Synonym
- SDM 78 Synonym
- SDM 79 Synonym
- Nitrodisc Synonym
- Transderm-Nitro TTS Synonym
- Trinitrosan Synonym
- Aquo-Trinitrosan Synonym
- Diafusor Synonym
- SDM 74 Synonym
- Glycerol nitric acid triester Synonym
- Nitroglin Synonym
- Nitro Mack Synonym
- Adesitrin Synonym
- Nitro-PRN Synonym
- Sustac Synonym
- Sutonit Synonym
- Niong Synonym
- Nitrosigma Synonym
- SDM 7 Synonym
- Nitrofortin Synonym
- Coro-Nitro Synonym
- Percutol Synonym
- Corditrine Synonym
- Suscard Synonym
- Transiderm-Nitro Synonym
- Reminitrol Synonym
- Nitro-Gesani Synonym
- Nitrol Ointment Synonym
- Lentonitrina Synonym
- Cordipatch Synonym
- SDM 17 Synonym
- SDM 20 Synonym
- SDM 26 Synonym
- SDM 27 Synonym
- Discotrine Synonym
- SDM 36 Synonym
- SDM 47 Synonym
- Susadrin Synonym
- Gilucor Synonym
- Nitroderm TTS Synonym
- GTN (explosive) Synonym
- Myovin Synonym
- Solinitrina Synonym
- Nitropohl Synonym
- MQX 503 Synonym
- Vasolator Synonym
- Deponit 10 Synonym
- Dorocontin Synonym
- Nitromist Synonym
- Nitro-Time Synonym
- Trinitrine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.08 g/mol | CAS Common Chemistry |
| 227.08499999999998 g/mol | RDKit | |
| 227.085 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.6009 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitroglycerin | CAS Common Chemistry |
| Boiling Point | 250 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)OCC(ON(=O)=O)CON(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SNIOPGDIGTZGOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13 °C | CAS Common Chemistry |
| Name | Nitroglycerin | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 157.11 Ų | RDKit |
| 142.59 Ų | chempirical lib | |
| LogP | -1.0200999999999996 | RDKit |
| -1.0201 | RDKit | |
| Molar Refractivity | 37.76020000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 227.00257874000002 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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120
100
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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.
