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Molecule
1H-Benzimidazole-2-Acetonitrile
CAS: 4414-88-4 · C9H7N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4414-88-4
- Molecular Formula
- C9H7N3
- Molecular Mass
- 157.18 g/mol
Identifiers
CAS Registry Number
4414-88-4
SMILES
N#CCc1nc2ccccc2[nH]1
InChI Key
BWOVACANEIVHST-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)
Names and Synonyms
- 1H-Benzimidazole-2-Acetonitrile Synonym
- 1H-Benzimidazole-2-acetonitrile Synonym
- 2-Benzimidazoleacetonitrile Synonym
- (2-Benzimidazolyl)acetonitrile Synonym
- 2-(Cyanomethyl)benzimidazole Synonym
- 2-Benzimidazolacetonitrile Synonym
- NSC 525203 Synonym
- (1H-Benzimidazol-2-yl)acetonitrile Synonym
- 1-H-Benzoimidazol-2-yl-acetonitrile Synonym
- 2-Cyanomethylbenz[d]imidazole Synonym
- 2-(1H-Benzimidazol-2-yl)acetonitrile Synonym
- 2-(1H-Benzo[d]imidazol-2-yl)acetonitrile Synonym
- (1H-Benzoimidazol-2-yl)-acetonitrile Synonym
- 2-(1H-1,3-Benzodiazol-2-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.18 g/mol | CAS Common Chemistry |
| 157.176 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BWOVACANEIVHST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209.7-210.7 °C | CAS Common Chemistry |
| Name | 1H-Benzimidazole-2-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.47 Ų | RDKit |
| LogP | 1.6289799999999999 | RDKit |
| 1.629 | RDKit | |
| Molar Refractivity | 45.41070000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 157.063997224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 157.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7N3.
