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1,2,4,5-Benzenetetracarbonitrile
CAS: 712-74-3 | C10H2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
712-74-3
Molecular Formula:
C10H2N4
Molecular Mass:
178.15 g/mol
Names and Synonyms:
1,2,4,5-Benzenetetracarbonitrile
1,2,4,5-Benzenetetracarbonitrile
Pyromellitonitrile
Pyromellitic tetranitrile
1,2,4,5-Tetracyanobenzene
1,2,4,5-Benzenetetranitrile
Pyromellitotetranitrile
sym-Tetracyanobenzene
Pyromellitic acid tetranitrile
Pyromellitic nitrile
TCNB
Identifiers:
SMILES:
N#Cc1cc(C#N)c(C#N)cc1C#N
InChI:
InChI=1S/C10H2N4/c11-3-7-1-8(4-12)10(6-14)2-9(7)5-13/h1-2H
Key Properties
Melting Point
258 °C @ Solvent: Ethanol
CAS Common Chemistry
Density
1.35 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 | 178.15 g/mol | CAS Common Chemistry |
| 178.154 g/mol | RDKit | |
| 178.027946064 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.35 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | N#CC=1C=C(C#N)C(C#N)=CC1C#N | CAS Common Chemistry |
| InChI | InChI=1S/C10H2N4/c11-3-7-1-8(4-12)10(6-14)2-9(7)5-13/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=FAAXSAZENACQBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,2,4,5-Benzenetetracarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.16 Ų | RDKit |
| LogP | 1.1733200000000001 | RDKit |
| Molar Refractivity | 45.30200000000001 | RDKit |
