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2-Phenylimidazoline
CAS: 936-49-2 | C9H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
936-49-2
Molecular Formula:
C9H10N2
Molecular Weight:
146.193 g/mol
Names and Synonyms:
2-Phenylimidazoline
1H-Imidazole, 4,5-dihydro-2-phenyl-
2PZ-L
2-Imidazoline, 2-phenyl-
4,5-Dihydro-2-phenyl-1H-imidazole
2-Phenylimidazoline
2-Phenyl-2-imidazoline
2-Phenyl-4,5-dihydroimidazole
Curezol 2PZ-L
Vestagon B 31
B 31
Veba B 31
NSC 54747
2-Phenyl-4,5-dihydro-1H-imidazole
Eutomer B 31
Jietongda SA 31
SA 31
Curezol 2PZL-T
Identifiers:
SMILES:
c1ccc(C2=NCCN2)cc1
InChI:
InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11)
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 | 146.19 g/mol | Legacy Database |
| cas-boiling-point | 162 °C None | Legacy Database |
| cas-canonical-smile | N1=C(NCC1)C=2C=CC=CC2 None | Legacy Database |
| cas-inchi | InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=BKCCAYLNRIRKDJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 102-103 °C None | Legacy Database |
| cas-name | 2-Phenylimidazoline None | Legacy Database |
| LogP | 1.0364 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.193 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.08439832 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 | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 24.39 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.84870000000002 | RDKit |
