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Molecule
5-Bromo-1-Indanone
CAS: 34598-49-7 · C9H7BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34598-49-7
- Molecular Formula
- C9H7BrO
- Molecular Mass
- 211.06 g/mol
Identifiers
CAS Registry Number
34598-49-7
SMILES
O=C1CCc2cc(Br)ccc21
InChI Key
KSONICAHAPRCMV-UHFFFAOYSA-N
InChI
InChI=1S/C9H7BrO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
Names and Synonyms
- 5-Bromo-1-Indanone Synonym
- 1H-Inden-1-one, 5-bromo-2,3-dihydro- Synonym
- 1-Indanone, 5-bromo- Synonym
- 5-Bromo-2,3-dihydro-1H-inden-1-one Synonym
- 5-Bromoindanone Synonym
- 5-Bromo-1-indanone Synonym
- 5-Bromo-2,3-dihydroinden-1-one Synonym
- 5-Bromo-2,3-indan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.06 g/mol | CAS Common Chemistry |
| 211.058 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=C(Br)C=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7BrO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KSONICAHAPRCMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126 °C @ Solvent: Heptane | CAS Common Chemistry |
| Name | 5-Bromo-1-indanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.578000000000001 | RDKit |
| 2.578 | RDKit | |
| 2.36 | chempirical lib | |
| Molar Refractivity | 46.793500000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 209.968026944 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 = 211.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7BrO.
