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Molecule
5-Bromoindole-3-Carboxaldehyde
CAS: 877-03-2 · C9H6BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 877-03-2
- Molecular Formula
- C9H6BrNO
- Molecular Mass
- 224.06 g/mol
Identifiers
CAS Registry Number
877-03-2
SMILES
O=Cc1c[nH]c2ccc(Br)cc12
InChI Key
PEENKJZANBYXNB-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
Names and Synonyms
- 5-Bromoindole-3-Carboxaldehyde Systematic Name
- 1H-Indole-3-carboxaldehyde, 5-bromo- Synonym
- Indole-3-carboxaldehyde, 5-bromo- Synonym
- 5-Bromo-1H-indole-3-carboxaldehyde Synonym
- 5-Bromoindole-3-carboxaldehyde Synonym
- 5-Bromo-3-formylindole Synonym
- 5-Bromoindole-3-carbaldehyde Synonym
- NSC 66831 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.06 g/mol | CAS Common Chemistry |
| 224.05699999999996 g/mol | RDKit | |
| 224.057 g/mol | RDKit | |
| 225.065 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CNC=2C=CC(Br)=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H | CAS Common Chemistry |
| InChI Key | InChIKey=PEENKJZANBYXNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Bromoindole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.7429000000000006 | RDKit |
| 2.7429 | RDKit | |
| Molar Refractivity | 51.38620000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.963275912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 224.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6BrNO.
