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[(Diphenylmethylene)Amino]Acetonitrile
CAS: 70591-20-7 | C15H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70591-20-7
Molecular Formula:
C15H12N2
Molecular Mass:
220.27 g/mol
Names and Synonyms:
[(Diphenylmethylene)Amino]Acetonitrile
Acetonitrile, 2-[(diphenylmethylene)amino]-
Acetonitrile, [(diphenylmethylene)amino]-
2-[(Diphenylmethylene)amino]acetonitrile
[(Diphenylmethylene)amino]acetonitrile
Diphenylmethyleniminoacetonitrile
[(Diphenylmethylene)amino]methyl cyanide
(Benzhydrylideneamino)acetonitrile
2-(Benzhydrylideneamino)acetonitrile
2-[(Diphenylmethylidene)amino]acetonitrile
Identifiers:
SMILES:
N#CCN=C(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H12N2/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,12H2
Key Properties
Melting Point
83-84 °C @ Solvent: Hexane
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
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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 |
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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 | 220.27 g/mol | CAS Common Chemistry |
| 220.275 g/mol | RDKit | |
| 220.100048384 g/mol | RDKit | |
| Canonical SMILES | N#CCN=C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12N2/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VRLJFRODHVSTIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-84 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | [(Diphenylmethylene)amino]acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.15 Ų | RDKit |
| LogP | 3.0475800000000017 | RDKit |
| Molar Refractivity | 69.00300000000003 | RDKit |
