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Molecule
1-(7-Bromo-9,9-Difluoro-9H-Fluoren-2-Yl)-2-Chloroethanone
CAS: 1378387-81-5 · C15H8BrClF2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1378387-81-5
- Molecular Formula
- C15H8BrClF2O
- Molecular Mass
- 357.58 g/mol
Identifiers
CAS Registry Number
1378387-81-5
SMILES
O=C(CCl)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2
InChI Key
KHQZXVZXRCFXSC-UHFFFAOYSA-N
InChI
InChI=1S/C15H8BrClF2O/c16-9-2-4-11-10-3-1-8(14(20)7-17)5-12(10)15(18,19)13(11)6-9/h1-6H,7H2
Names and Synonyms
- 1-(7-Bromo-9,9-Difluoro-9H-Fluoren-2-Yl)-2-Chloroethanone Systematic Name
- Ethanone, 1-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-2-chloro- Synonym
- 1-(7-Bromo-9,9-difluoro-9H-fluoren-2-yl)-2-chloroethanone Synonym
- 1-(7-Bromo-9,9-difluorofluoren-2-yl)-2-chloroethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.58 g/mol | CAS Common Chemistry |
| 357.58099999999996 g/mol | RDKit | |
| 357.581 g/mol | RDKit | |
| 357.578 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C2C=3C=CC(Br)=CC3C(F)(F)C2=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H8BrClF2O/c16-9-2-4-11-10-3-1-8(14(20)7-17)5-12(10)15(18,19)13(11)6-9/h1-6H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KHQZXVZXRCFXSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(7-Bromo-9,9-difluoro-9H-fluoren-2-yl)-2-chloroethanone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.991100000000002 | RDKit |
| 4.9911 | RDKit | |
| 4.53 | chempirical lib | |
| Molar Refractivity | 77.62450000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 355.941511096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
External Resources
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MW = 357.58 g/mol. Edit any field — others recompute live.
