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2-Benzimidazolinone
CAS: 615-16-7 | C7H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-16-7
Molecular Formula:
C7H6N2O
Molecular Weight:
134.13799999999998 g/mol
Names and Synonyms:
2-Benzimidazolinone
2,3-Dihydro-1H-1,3-benzodiazol-2-one
1,3-Dihydro-benzoimidazol-2-one
1H-Benzoimidazol-2-ol
1H-1,3-Benzodiazol-2-ol
1,3-Dihydro-2H-benzo[d]imidazol-2-one
1H-Benzo[d]imidazol-2(3H)-one
1H-Benzimidazol-2(3H)-one
1,3-Dihydrobenzimidazol-2-one
NSC 178108
NSC 10383
2,3-Dihydro-2-oxo-1H-benzimidazole
2(3H)-Oxobenzimidazole
2-Benzimidazolone
2(3H)-Benzimidazolone
2-Hydroxybenzimidazole
2-Benzimidazolol
1,3-Dihydro-2H-benzimidazole-2-one
N,N′-(1,2-Phenyleneurea)
Urea, N,N′-(1,2-phenylene)-
o-Phenyleneurea
1,3-Dihydro-2H-benzimidazol-2-one
2-Benzimidazolinone
2H-Benzimidazol-2-one, 1,3-dihydro-
Identifiers:
SMILES:
Oc1nc2ccccc2[nH]1
InChI:
InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.14 g/mol | Legacy Database |
| cas-boiling-point | 185-190 °C @ Press: 0.01 Torr None | Legacy Database |
| cas-canonical-smile | O=C1NC=2C=CC=CC2N1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=SILNNFMWIMZVEQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >300 °C None | Legacy Database |
| cas-name | 2-Benzimidazolinone None | Legacy Database |
| LogP | 1.2684999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.13799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 48.910000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.75850000000001 | RDKit |
