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1,2,3,4-Tetrahydrocarbazole
CAS: 942-01-8 | C12H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
942-01-8
Molecular Formula:
C12H13N
Molecular Mass:
171.24 g/mol
Names and Synonyms:
1,2,3,4-Tetrahydrocarbazole
1H-Carbazole, 2,3,4,9-tetrahydro-
Carbazole, 1,2,3,4-tetrahydro-
2,3,4,9-Tetrahydro-1H-carbazole
1,2,3,4-Tetrahydrocarbazole
2,3-Tetramethyleneindole
2,3-Tetramethylene-1H-indole
1H-Indole, 2,3-(1,4-butanediyl)-
1,2,3,4-Tetrahydro-9H-carbazole
2,3,4,9-Tetrahydro-1H-carbazole
NSC 17329
5,6,7,8-Tetrahydro-9H-carbazole
Identifiers:
SMILES:
c1ccc2c3c([nH]c2c1)CCCC3
InChI:
InChI=1S/C12H13N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,13H,2,4,6,8H2
Key Properties
Boiling Point
327.5 °C
CAS Common Chemistry
Melting Point
120 °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 | 171.24 g/mol | CAS Common Chemistry |
| 171.24299999999994 g/mol | RDKit | |
| 171.104799416 g/mol | RDKit | |
| Boiling Point | 327.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)NC3=C2CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,13H,2,4,6,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XKLNOVWDVMWTOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrahydrocarbazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 3.0467000000000013 | RDKit |
| Molar Refractivity | 54.94070000000003 | RDKit |
