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Molecule
1-(3-Bromo-4-Fluorophenyl)-1-Propanone
CAS: 202865-82-5 · C9H8BrFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 202865-82-5
- Molecular Formula
- C9H8BrFO
- Molecular Mass
- 231.06 g/mol
Identifiers
CAS Registry Number
202865-82-5
SMILES
CCC(=O)c1ccc(F)c(Br)c1
InChI Key
IZSXDWBFACKNSW-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrFO/c1-2-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3
Names and Synonyms
- 1-(3-Bromo-4-Fluorophenyl)-1-Propanone Synonym
- 1-Propanone, 1-(3-bromo-4-fluorophenyl)- Synonym
- 1-(3-Bromo-4-fluorophenyl)-1-propanone Synonym
- 3-Bromo-4-fluoropropiophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.06 g/mol | CAS Common Chemistry |
| 231.064 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C(Br)=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrFO/c1-2-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZSXDWBFACKNSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Bromo-4-fluorophenyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.180900000000002 | RDKit |
| 3.1809 | RDKit | |
| 2.9 | chempirical lib | |
| Molar Refractivity | 48.72150000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 229.974255196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 231.06 g/mol. Edit any field — others recompute live.
