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Molecule
1,3-Benzenediacetonitrile
CAS: 626-22-2 · C10H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-22-2
- Molecular Formula
- C10H8N2
- Molecular Mass
- 156.19 g/mol
Identifiers
CAS Registry Number
626-22-2
SMILES
N#CCc1cccc(CC#N)c1
InChI Key
GRPFZJNUYXIVSL-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2
Names and Synonyms
- 1,3-Benzenediacetonitrile Synonym
- 1,3-Benzenediacetonitrile Synonym
- m-Benzenediacetonitrile Synonym
- m-Phenylenediacetonitrile Synonym
- m-Bis(cyanomethyl)benzene Synonym
- m-Phenylenebisacetonitrile Synonym
- 1,3-Phenylenediacetonitrile Synonym
- NSC 77095 Synonym
- m-Xylylene dicyanide Synonym
- 1,3-Bis-(cyanomethyl)-benzene Synonym
- 2-[3-(Cyanomethyl)phenyl]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.19 g/mol | CAS Common Chemistry |
| 156.188 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=CC(=C1)CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GRPFZJNUYXIVSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 1,3-Benzenediacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.8187600000000002 | RDKit |
| 1.8188 | RDKit | |
| Molar Refractivity | 45.07600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 156.068748256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 156.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2.
