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Molecule
2-(Phenylamino)Acetonitrile
CAS: 3009-97-0 · C8H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3009-97-0
- Molecular Formula
- C8H8N2
- Molecular Mass
- 132.17 g/mol
Identifiers
CAS Registry Number
3009-97-0
SMILES
N#CCNc1ccccc1
InChI Key
KAXCEFLQAYFJKV-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2
Names and Synonyms
- 2-(Phenylamino)Acetonitrile Synonym
- Acetonitrile, 2-(phenylamino)- Synonym
- Acetonitrile, anilino- Synonym
- Acetonitrile, (phenylamino)- Synonym
- Glycinonitrile, N-phenyl- Synonym
- 2-(Phenylamino)acetonitrile Synonym
- Phenylglycine nitrile Synonym
- Anilinoacetonitrile Synonym
- 1-Anilinoacetonitrile Synonym
- N-(Cyanomethyl)aniline Synonym
- N-Phenylglycinonitrile Synonym
- (Phenylamino)acetonitrile Synonym
- N-(Phenylamino)acetonitrile Synonym
- NSC 7611 Synonym
- 2-Anilinoacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.17 g/mol | CAS Common Chemistry |
| 132.16599999999997 g/mol | RDKit | |
| 132.166 g/mol | RDKit | |
| Canonical SMILES | N#CCNC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KAXCEFLQAYFJKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | 2-(Phenylamino)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | 1.62208 | RDKit |
| 1.6221 | RDKit | |
| Molar Refractivity | 40.54470000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 132.068748256 g/mol | RDKit |
| Boiling Point | 149-150 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 132.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2.
