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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 Weight:
227.08499999999998 g/mol
Names and Synonyms:
Nitroglycerin
Common Name
Trinitrine
Synonym
Nitro-Time
Synonym
Nitromist
Synonym
Dorocontin
Synonym
Deponit 10
Synonym
Vasolator
Synonym
MQX 503
Synonym
Nitropohl
Synonym
Solinitrina
Synonym
Myovin
Synonym
GTN (explosive)
Synonym
Nitroderm TTS
Synonym
Gilucor
Synonym
Susadrin
Synonym
SDM 47
Synonym
SDM 36
Synonym
Discotrine
Synonym
SDM 27
Synonym
SDM 26
Synonym
SDM 20
Synonym
SDM 17
Synonym
Cordipatch
Synonym
Lentonitrina
Synonym
Nitrol Ointment
Synonym
Nitro-Gesani
Synonym
Reminitrol
Synonym
Transiderm-Nitro
Synonym
Suscard
Synonym
Corditrine
Synonym
Percutol
Synonym
Coro-Nitro
Synonym
Nitrofortin
Synonym
SDM 7
Synonym
Nitrosigma
Synonym
Niong
Synonym
Sutonit
Synonym
Sustac
Synonym
Nitro-PRN
Synonym
Adesitrin
Synonym
Nitro Mack
Synonym
Nitroglin
Synonym
Glycerol nitric acid triester
Synonym
SDM 74
Synonym
Diafusor
Synonym
Aquo-Trinitrosan
Synonym
Trinitrosan
Synonym
Transderm-Nitro TTS
Synonym
Nitrodisc
Synonym
SDM 79
Synonym
SDM 78
Synonym
Nitrolar
Synonym
Nitronal
Synonym
Millisrol
Synonym
SDM 77
Synonym
Nitrogard
Synonym
SDM 75
Synonym
SDM 71
Synonym
Tridil
Synonym
Minitran (nitroglycerin)
Synonym
Minitran
Synonym
Triniplas
Synonym
Nitrocardin
Synonym
Transderm-Nitro
Synonym
Nitro-Bid
Synonym
Deponit
Synonym
Epinitril
Synonym
Perlinganit
Synonym
Penobel 2
Synonym
Nitropercuten
Synonym
Chitamite
Synonym
Nitroderm
Synonym
Nitro-Dur
Synonym
NK 843
Synonym
Nitrine
Synonym
Nitrin
Synonym
Nitrol (pharmaceutical)
Synonym
Nitrol
Synonym
Niglin
Synonym
Nitroletten
Synonym
Temponitrin
Synonym
Nitrostabilin
Synonym
Trinitrol
Synonym
Nitora
Synonym
Gilucor nitro
Synonym
S.N.G.
Synonym
Glycerin trinitrate
Synonym
Vasoglyn
Synonym
Nysconitrine
Synonym
Klavikordal
Synonym
Trinalgon
Synonym
Nitrostat
Synonym
Nitrozell retard
Synonym
Nitro-lent
Synonym
Nitrolan
Synonym
Nitroretard
Synonym
Nitrorectal
Synonym
Nitrong
Synonym
Nitromel
Synonym
Myoglycerin
Synonym
Lenitral
Synonym
Cardamist
Synonym
Angorin
Synonym
Angiolingual
Synonym
Angibid
Synonym
Propanetriol trinitrate
Synonym
Glycerol trinitrate
Synonym
Trinitroglycerol
Synonym
Trinitroglycerin
Synonym
Trinitrin
Synonym
1,2,3-Propanetriyl nitrate
Synonym
Perglottal
Synonym
NTG
Synonym
Nitro-Span
Synonym
Nitrolowe
Synonym
Nitrolingual
Synonym
Nitroglyn
Synonym
Nitroglycerol
Synonym
Nitroglycerine
Synonym
Nitrine-TDC
Synonym
Niglycon
Synonym
NG
Synonym
GTN
Synonym
Glyceryl trinitrate
Synonym
Glyceryl nitrate
Synonym
Glonoin
Synonym
Blasting oil
Synonym
Anginine
Synonym
1,2,3-Propanetriol, trinitrate
Synonym
Nitroglycerin
Synonym
1,2,3-Propanetriol, 1,2,3-trinitrate
Synonym
Nitrolande
Synonym
Identifiers:
SMILES:
O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChI:
InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 227.08 g/mol | Legacy Database |
| density | 1.60 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Nitroglycerin None | Legacy Database |
| cas-boiling-point | 250 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)OCC(ON(=O)=O)CON(=O)=O None | Legacy Database |
| cas-density | 1.6009 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SNIOPGDIGTZGOP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 13 °C None | Legacy Database |
| cas-name | Nitroglycerin None | Legacy Database |
| wikipedia-name | Nitroglycerin None | Legacy Database |
| LogP | -1.0200999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 227.08499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 227.00257874000002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 15 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 9 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 8 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 157.11 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.76020000000002 | RDKit |