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1,2-Benzenediacetonitrile
CAS: 613-73-0 | C10H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
613-73-0
Molecular Formula:
C10H8N2
Molecular Mass:
156.19 g/mol
Names and Synonyms:
1,2-Benzenediacetonitrile
1,2-Benzenediacetonitrile
o-Benzenediacetonitrile
o-Bis(cyanomethyl)benzene
o-Xylylene dicyanide
1,2-Bis(cyanomethyl)benzene
(2-(Cyanomethyl)phenyl)acetonitrile
α,α′-Dicyano-o-xylene
1,2-Phenylenediacetonitrile
NSC 5170
o-Phenylenediacetonitrile
2,2′-(1,2-Phenylene)-diacetonitrile
2-[2-(Cyanomethyl)phenyl]acetonitrile
Identifiers:
SMILES:
N#CCc1ccccc1CC#N
InChI:
InChI=1S/C10H8N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h1-4H,5-6H2
Key Properties
Boiling Point
74 °C @ Press: 0.7 Torr
CAS Common Chemistry
Melting Point
58-59 °C @ Solvent: Ethanol
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 | 156.19 g/mol | CAS Common Chemistry |
| 156.18799999999996 g/mol | RDKit | |
| 156.068748256 g/mol | RDKit | |
| Boiling Point | 74 °C @ Press: 0.7 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 45.07600000000002 | RDKit |
