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2-Aminobenzimidazole
CAS: 934-32-7 | C7H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
934-32-7
Molecular Formula:
C7H7N3
Molecular Weight:
133.15399999999997 g/mol
Names and Synonyms:
2-Aminobenzimidazole
1H-Benzimidazol-2-amine
Benzimidazole, 2-amino-
2-Aminobenzimidazole
2-Iminobenzimidazoline
2-Benzimidazolamine
2-AB
2-Amino-1H-benzimidazole
2-Benzimidazolylamine
1H-Benzimidazol-2-ylamine
NSC 27793
NSC 7628
A 0850
2-Aminobenzoimidazole
1H-1,3-Benzodiazol-2-amine
1H-Benzoimidazol-2-ylamine
Identifiers:
SMILES:
N=c1[nH]c2ccccc2[nH]1
InChI:
InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.15399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.063997224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.43 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9754700000000001 | RDKit |
| molecular_mass | 133.15 g/mol | Legacy Database |
| cas-canonical-smile | N1=C(N)NC=2C=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 229-231 °C None | Legacy Database |
| cas-name | 2-Aminobenzimidazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.50410000000001 | RDKit |
