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Molecule
1,2-Benzenediacetonitrile
CAS: 613-73-0 · C10H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 613-73-0
- Molecular Formula
- C10H8N2
- Molecular Mass
- 156.19 g/mol
Identifiers
CAS Registry Number
613-73-0
SMILES
N#CCc1ccccc1CC#N
InChI Key
FWPFXBANOKKNBR-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h1-4H,5-6H2
Names and Synonyms
- 1,2-Benzenediacetonitrile Systematic Name
- 1,2-Benzenediacetonitrile Synonym
- o-Benzenediacetonitrile Synonym
- o-Bis(cyanomethyl)benzene Synonym
- o-Xylylene dicyanide Synonym
- 1,2-Bis(cyanomethyl)benzene Synonym
- (2-(Cyanomethyl)phenyl)acetonitrile Synonym
- α,α′-Dicyano-o-xylene Synonym
- 1,2-Phenylenediacetonitrile Synonym
- NSC 5170 Synonym
- o-Phenylenediacetonitrile Synonym
- 2,2′-(1,2-Phenylene)-diacetonitrile Synonym
- 2-[2-(Cyanomethyl)phenyl]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.19 g/mol | CAS Common Chemistry |
| 156.18799999999996 g/mol | RDKit | |
| 156.188 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C=CC=CC1CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FWPFXBANOKKNBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-59 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,2-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 |
| Boiling Point | 74 °C @ 0.7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
