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Benzoguanamine
CAS: 91-76-9 | C9H9N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-76-9
Molecular Formula:
C9H9N5
Molecular Mass:
187.21 g/mol
Names and Synonyms:
Benzoguanamine
1,3,5-Triazine-2,4-diamine, 6-phenyl-
s-Triazine, 2,4-diamino-6-phenyl-
6-Phenyl-1,3,5-triazine-2,4-diamine
Benzoguanimine
4,6-Diamino-2-phenyl-s-triazine
2,4-Diamino-6-phenyl-s-triazine
2-Phenyl-4,6-diamino-1,3,5-triazine
Benzoguanamine
ENT 60118
2,4-Diamino-6-phenyl-1,3,5-triazine
2-Phenyl-4,6-diamino-s-triazine
2,6-Diamino-4-phenyl-1,3,5-triazine
NSC 3267
Nikaganamine
Benzoquanamine
6-Phenyl-2,4-diamino-1,3,5-triazine
2,4-Diamino-6-phenyltriazine
Identifiers:
SMILES:
N=c1nc(-c2ccccc2)[nH]c(=N)[nH]1
InChI:
InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)
Key Properties
Melting Point
227-228 °C
CAS Common Chemistry
Density
1.40 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 | 187.21 g/mol | CAS Common Chemistry |
| 187.20600000000002 g/mol | RDKit | |
| 187.08579528799999 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.40 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzoguanamine | CAS Common Chemistry |
| Canonical SMILES | N=1C(=NC(=NC1N)C=2C=CC=CC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GZVHEAJQGPRDLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C | CAS Common Chemistry |
| Name | Benzoguanamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.16999999999999 Ų | RDKit |
| LogP | 0.3637399999999999 | RDKit |
| Molar Refractivity | 50.083800000000004 | RDKit |
