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1,3,5-Triazine
CAS: 290-87-9 | C3H3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
290-87-9
Molecular Formula:
C3H3N3
Molecular Mass:
81.08 g/mol
Names and Synonyms:
1,3,5-Triazine
1,3,5-Triazine
s-Triazine
Cyanidine
Triazine
sym-Triazine
Vedita 250
NSC 56189
Identifiers:
SMILES:
c1ncncn1
InChI:
InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H
Key Properties
Boiling Point
114 °C
CAS Common Chemistry
Melting Point
86 °C
CAS Common Chemistry
Density
0.94 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 81.08 g/mol | CAS Common Chemistry |
| 81.07799999999999 g/mol | RDKit | |
| 81.03269709599999 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9418 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3,5-Triazine | CAS Common Chemistry |
| Boiling Point | 114 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=NC=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JIHQDMXYYFUGFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 1,3,5-Triazine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| LogP | -0.12840000000000007 | RDKit |
| Molar Refractivity | 19.826999999999995 | RDKit |
