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1,4-Benzenediacetonitrile
CAS: 622-75-3 | C10H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-75-3
Molecular Formula:
C10H8N2
Molecular Mass:
156.19 g/mol
Names and Synonyms:
1,4-Benzenediacetonitrile
1,4-Benzenediacetonitrile
p-Benzenediacetonitrile
p-Xylylene dicyanide
p-Phenylenediacetonitrile
p-Bis(cyanomethyl)benzene
p-(Cyanomethyl)benzyl cyanide
1,4-Bis(cyanomethyl)benzene
p-Xylylenedinitrile
7,8-Dicyano-p-xylene
1,4-Phenylenediacetonitrile
1,4-Phenyldiacetonitrile
NSC 513731
4-Cyanomethylphenylacetonitrile
2,2′-(1,4-Phenylene) diacetonitrile
1,4-Di(cyanomethyl)benzene
2-[4-(Cyanomethyl)phenyl]acetonitrile
Identifiers:
SMILES:
N#CCc1ccc(CC#N)cc1
InChI:
InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2
Key Properties
Boiling Point
85 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
222 °C
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 |
| 156.188 g/mol | RDKit | |
| 156.068748256 g/mol | RDKit | |
| Boiling Point | 85 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(C=C1)CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FUQCKESKNZBNOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | 1,4-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 |
