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Molecule
Hexaaminobenzene
CAS: 4444-26-2 · C6H12N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4444-26-2
- Molecular Formula
- C6H12N6
- Molecular Mass
- 168.20 g/mol
Identifiers
CAS Registry Number
4444-26-2
SMILES
Nc1c(N)c(N)c(N)c(N)c1N
InChI Key
OWSZUKMVEBFJMZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H2
Names and Synonyms
- Hexaaminobenzene Common Name
- 1,2,3,4,5,6-Benzenehexamine Synonym
- Benzenehexamine Synonym
- Benzene, hexaamino- Synonym
- Hexaaminobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.20 g/mol | CAS Common Chemistry |
| 168.20399999999998 g/mol | RDKit | |
| 168.204 g/mol | RDKit | |
| Canonical SMILES | NC=1C(N)=C(N)C(N)=C(N)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OWSZUKMVEBFJMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255 °C (decomp) | CAS Common Chemistry |
| Name | Hexaaminobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 156.12 Ų | RDKit |
| LogP | -0.8202000000000007 | RDKit |
| -0.8202 | RDKit | |
| -0.88 | chempirical lib | |
| Molar Refractivity | 52.916399999999975 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.11234438399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 168.20 g/mol. Edit any field — others recompute live.
