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Molecule
2-Bromo-1-Indanol
CAS: 5400-80-6 · C9H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5400-80-6
- Molecular Formula
- C9H9BrO
- Molecular Mass
- 213.07 g/mol
Identifiers
CAS Registry Number
5400-80-6
SMILES
OC1c2ccccc2CC1Br
InChI Key
RTESDSDXFLYAKZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5H2
Names and Synonyms
- 2-Bromo-1-Indanol Systematic Name
- 1H-Inden-1-ol, 2-bromo-2,3-dihydro- Synonym
- 1-Indanol, 2-bromo- Synonym
- 2-Bromo-2,3-dihydro-1H-inden-1-ol Synonym
- 2-Bromo-1-indanol Synonym
- NSC 10389 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.07 g/mol | CAS Common Chemistry |
| 213.07399999999998 g/mol | RDKit | |
| 213.074 g/mol | RDKit | |
| Canonical SMILES | BrC1CC=2C=CC=CC2C1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RTESDSDXFLYAKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-indanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.0396 | RDKit |
| Molar Refractivity | 47.82080000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 211.983677008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 213.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO.
