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5-Bromo-1-Indanone
CAS: 34598-49-7 | C9H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34598-49-7
Molecular Formula:
C9H7BrO
Molecular Mass:
211.06 g/mol
Names and Synonyms:
5-Bromo-1-Indanone
1H-Inden-1-one, 5-bromo-2,3-dihydro-
1-Indanone, 5-bromo-
5-Bromo-2,3-dihydro-1H-inden-1-one
5-Bromoindanone
5-Bromo-1-indanone
5-Bromo-2,3-dihydroinden-1-one
5-Bromo-2,3-indan-1-one
Identifiers:
SMILES:
O=C1CCc2cc(Br)ccc21
InChI:
InChI=1S/C9H7BrO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
Key Properties
Melting Point
126 °C @ Solvent: Heptane
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 | 211.06 g/mol | CAS Common Chemistry |
| 211.058 g/mol | RDKit | |
| 209.968026944 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 |
| Molar Refractivity | 46.793500000000016 | RDKit |
