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Molecule
1,2,3,4-Tetrahydrocarbazole
CAS: 942-01-8 · C12H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 942-01-8
- Molecular Formula
- C12H13N
- Molecular Mass
- 171.24 g/mol
Identifiers
CAS Registry Number
942-01-8
SMILES
c1ccc2c3c([nH]c2c1)CCCC3
InChI Key
XKLNOVWDVMWTOB-UHFFFAOYSA-N
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
Names and Synonyms
- 1,2,3,4-Tetrahydrocarbazole Systematic Name
- 1H-Carbazole, 2,3,4,9-tetrahydro- Synonym
- Carbazole, 1,2,3,4-tetrahydro- Synonym
- 2,3,4,9-Tetrahydro-1H-carbazole Synonym
- 1,2,3,4-Tetrahydrocarbazole Synonym
- 2,3-Tetramethyleneindole Synonym
- 2,3-Tetramethylene-1H-indole Synonym
- 1H-Indole, 2,3-(1,4-butanediyl)- Synonym
- 1,2,3,4-Tetrahydro-9H-carbazole Synonym
- 2,3,4,9-Tetrahydro-1H-carbazole Synonym
- NSC 17329 Synonym
- 5,6,7,8-Tetrahydro-9H-carbazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.24 g/mol | CAS Common Chemistry |
| 171.24299999999994 g/mol | RDKit | |
| 171.243 g/mol | RDKit | |
| 172.251 g/mol | chempirical lib | |
| 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 |
| 3.0467 | RDKit | |
| Molar Refractivity | 54.94070000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 171.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 171.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13N.
