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1,2,3,4-Tetrahydroquinoxaline
CAS: 3476-89-9 | C8H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3476-89-9
Molecular Formula:
C8H10N2
Molecular Mass:
134.18 g/mol
Names and Synonyms:
1,2,3,4-Tetrahydroquinoxaline
Quinoxaline, 1,2,3,4-tetrahydro-
1,2,3,4-Tetrahydroquinoxaline
NSC 48945
Identifiers:
SMILES:
c1ccc2c(c1)NCCN2
InChI:
InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2
Key Properties
Boiling Point
289 °C
CAS Common Chemistry
Melting Point
99 °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 | 134.18 g/mol | CAS Common Chemistry |
| 134.182 g/mol | RDKit | |
| 134.08439832 g/mol | RDKit | |
| Boiling Point | 289 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=2NCCNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HORKYAIEVBUXGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrahydroquinoxaline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | 1.5239999999999998 | RDKit |
| Molar Refractivity | 43.42140000000002 | RDKit |
