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Molecule
Benzylidenemalononitrile
CAS: 2700-22-3 · C10H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2700-22-3
- Molecular Formula
- C10H6N2
- Molecular Mass
- 154.17 g/mol
Identifiers
CAS Registry Number
2700-22-3
SMILES
N#CC(C#N)=Cc1ccccc1
InChI Key
WAVNYPVYNSIHNC-UHFFFAOYSA-N
InChI
InChI=1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H
Names and Synonyms
- Benzylidenemalononitrile Common Name
- Propanedinitrile, 2-(phenylmethylene)- Synonym
- Malononitrile, benzylidene- Synonym
- Propanedinitrile, (phenylmethylene)- Synonym
- 2-(Phenylmethylene)propanedinitrile Synonym
- 2-Phenyl-1,1-dicyanoethylene Synonym
- α-Cyanocinnamonitrile Synonym
- Benzalmalononitrile Synonym
- 2,2-Dicyano-1-phenylethylene Synonym
- Benzylidenemalonodinitrile Synonym
- β,β-Dicyanostyrene Synonym
- 1,1-Dicyano-2-phenylethene Synonym
- 1,1-Dicyano-2-phenylethylene Synonym
- Benzylidenemalononitrile Synonym
- 2-Cyano-3-phenylacrylonitrile Synonym
- 2-Phenyl-1,1-dicyanoethene Synonym
- 2-Cyano-3-phenylpropenenitrile Synonym
- 2-Benzylidenemalononitrile Synonym
- (Phenylmethylene)propanedinitrile Synonym
- (Phenylmethylene)malononitrile Synonym
- 1-Cyanocinnamonitrile Synonym
- NSC 490 Synonym
- 2-(Phenylmethylene)malononitrile Synonym
- Benzylidenepropanedinitrile Synonym
- 2-Benzylidenepropanedinitrile Synonym
- 2-(Phenylmethylidene)propanedinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.17 g/mol | CAS Common Chemistry |
| 154.17199999999997 g/mol | RDKit | |
| 154.172 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=WAVNYPVYNSIHNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-85 °C | CAS Common Chemistry |
| Name | Benzylidenemalononitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 2.1171599999999997 | RDKit |
| 2.1172 | RDKit | |
| Molar Refractivity | 45.64500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 154.053098192 g/mol | RDKit |
| Boiling Point | 120-128 °C @ 0.06 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 154.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6N2.
