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Benzylidenemalononitrile
CAS: 2700-22-3 | C10H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2700-22-3
Molecular Formula:
C10H6N2
Molecular Weight:
154.17199999999997 g/mol
Names and Synonyms:
Benzylidenemalononitrile
2-(Phenylmethylidene)propanedinitrile
2-Benzylidenepropanedinitrile
Benzylidenepropanedinitrile
2-(Phenylmethylene)malononitrile
NSC 490
1-Cyanocinnamonitrile
(Phenylmethylene)malononitrile
(Phenylmethylene)propanedinitrile
2-Benzylidenemalononitrile
2-Cyano-3-phenylpropenenitrile
2-Phenyl-1,1-dicyanoethene
2-Cyano-3-phenylacrylonitrile
Benzylidenemalononitrile
1,1-Dicyano-2-phenylethylene
1,1-Dicyano-2-phenylethene
β,β-Dicyanostyrene
Benzylidenemalonodinitrile
2,2-Dicyano-1-phenylethylene
Benzalmalononitrile
α-Cyanocinnamonitrile
2-Phenyl-1,1-dicyanoethylene
2-(Phenylmethylene)propanedinitrile
Propanedinitrile, (phenylmethylene)-
Malononitrile, benzylidene-
Propanedinitrile, 2-(phenylmethylene)-
Identifiers:
SMILES:
N#CC(C#N)=Cc1ccccc1
InChI:
InChI=1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.17199999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.053098192 g/mol | RDKit |
| Heavy | Heavy Atom Count | 12 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 47.58 Ų | RDKit |
| Physical Properties | LogP | 2.1171599999999997 | RDKit |
| molecular_mass | 154.17 g/mol | Legacy Database | |
| cas-boiling-point | 120-128 °C @ Press: 0.06 Torr | Legacy Database | |
| cas-canonical-smile | N#CC(C#N)=CC=1C=CC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H | Legacy Database | |
| cas-inchi-key | InChIKey=WAVNYPVYNSIHNC-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 83-85 °C | Legacy Database | |
| cas-name | Benzylidenemalononitrile | Legacy Database | |
| Molar | Molar Refractivity | 45.64500000000002 | RDKit |
