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1H-Benzimidazole-2-Methanol
CAS: 4856-97-7 | C8H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4856-97-7
Molecular Formula:
C8H8N2O
Molecular Weight:
148.165 g/mol
Names and Synonyms:
1H-Benzimidazole-2-Methanol
1H-Benzimidazole-2-methanol
2-Benzimidazolemethanol
2-(Hydroxymethyl)benzimidazole
NSC 18284
1H-Benzimidazol-2-ylmethanol
1H-1,3-Benzodiazol-2-ylmethanol
(1H-1,3-Benzodiazol-2-yl)methanol
(1H-Benzo[d]imidazol-2-yl)methanol
Identifiers:
SMILES:
OCc1nc2ccccc2[nH]1
InChI:
InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.17 g/mol | Legacy Database |
| cas-canonical-smile | OCC1=NC=2C=CC=CC2N1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=IAJLTMBBAVVMQO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 170.5-171.5 °C None | Legacy Database |
| cas-name | 1H-Benzimidazole-2-methanol None | Legacy Database |
| LogP | 1.0552 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.165 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 48.910000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.01650000000002 | RDKit |
