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1H-Benzimidazole-2-Acetonitrile
CAS: 4414-88-4 | C9H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4414-88-4
Molecular Formula:
C9H7N3
Molecular Mass:
157.18 g/mol
Names and Synonyms:
1H-Benzimidazole-2-Acetonitrile
1H-Benzimidazole-2-acetonitrile
2-Benzimidazoleacetonitrile
(2-Benzimidazolyl)acetonitrile
2-(Cyanomethyl)benzimidazole
2-Benzimidazolacetonitrile
NSC 525203
(1H-Benzimidazol-2-yl)acetonitrile
1-H-Benzoimidazol-2-yl-acetonitrile
2-Cyanomethylbenz[d]imidazole
2-(1H-Benzimidazol-2-yl)acetonitrile
2-(1H-Benzo[d]imidazol-2-yl)acetonitrile
(1H-Benzoimidazol-2-yl)-acetonitrile
2-(1H-1,3-Benzodiazol-2-yl)acetonitrile
Identifiers:
SMILES:
N#CCc1nc2ccccc2[nH]1
InChI:
InChI=1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)
Key Properties
Melting Point
209.7-210.7 °C
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
4
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 |
|---|
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 | 157.18 g/mol | CAS Common Chemistry |
| 157.176 g/mol | RDKit | |
| 157.063997224 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 |
| Molar Refractivity | 45.41070000000002 | RDKit |
