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Molecule
[(Diphenylmethylene)Amino]Acetonitrile
CAS: 70591-20-7 · C15H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70591-20-7
- Molecular Formula
- C15H12N2
- Molecular Mass
- 220.27 g/mol
Identifiers
CAS Registry Number
70591-20-7
SMILES
N#CCN=C(c1ccccc1)c1ccccc1
InChI Key
VRLJFRODHVSTIK-UHFFFAOYSA-N
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
Names and Synonyms
- [(Diphenylmethylene)Amino]Acetonitrile Common Name
- Acetonitrile, 2-[(diphenylmethylene)amino]- Synonym
- Acetonitrile, [(diphenylmethylene)amino]- Synonym
- 2-[(Diphenylmethylene)amino]acetonitrile Synonym
- [(Diphenylmethylene)amino]acetonitrile Synonym
- Diphenylmethyleniminoacetonitrile Synonym
- [(Diphenylmethylene)amino]methyl cyanide Synonym
- (Benzhydrylideneamino)acetonitrile Synonym
- 2-(Benzhydrylideneamino)acetonitrile Synonym
- 2-[(Diphenylmethylidene)amino]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.275 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 |
| 3.0476 | RDKit | |
| Molar Refractivity | 69.00300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 220.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 220.27 g/mol. Edit any field — others recompute live.
