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Molecule
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
Identifiers
CAS Registry Number
712-74-3
SMILES
N#Cc1cc(C#N)c(C#N)cc1C#N
InChI Key
FAAXSAZENACQBT-UHFFFAOYSA-N
InChI
InChI=1S/C10H2N4/c11-3-7-1-8(4-12)10(6-14)2-9(7)5-13/h1-2H
Names and Synonyms
- 1,2,4,5-Benzenetetracarbonitrile Systematic Name
- 1,2,4,5-Benzenetetracarbonitrile Synonym
- Pyromellitonitrile Synonym
- Pyromellitic tetranitrile Synonym
- 1,2,4,5-Tetracyanobenzene Synonym
- 1,2,4,5-Benzenetetranitrile Synonym
- Pyromellitotetranitrile Synonym
- sym-Tetracyanobenzene Synonym
- Pyromellitic acid tetranitrile Synonym
- Pyromellitic nitrile Synonym
- TCNB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.15 g/mol | CAS Common Chemistry |
| 178.154 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 |
| 1.1733 | RDKit | |
| Molar Refractivity | 45.30200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.027946064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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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 = 178.15 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
