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Molecule
2-Bromo-4-(Trifluoromethyl)Benzaldehyde
CAS: 85118-24-7 · C8H4BrF3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85118-24-7
- Molecular Formula
- C8H4BrF3O
- Molecular Mass
- 253.02 g/mol
Identifiers
CAS Registry Number
85118-24-7
SMILES
O=Cc1ccc(C(F)(F)F)cc1Br
InChI Key
CUKSTNNYAHZPRM-UHFFFAOYSA-N
InChI
InChI=1S/C8H4BrF3O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-4H
Names and Synonyms
- 2-Bromo-4-(Trifluoromethyl)Benzaldehyde Systematic Name
- Benzaldehyde, 2-bromo-4-(trifluoromethyl)- Synonym
- 2-Bromo-4-(trifluoromethyl)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.02 g/mol | CAS Common Chemistry |
| 253.01699999999997 g/mol | RDKit | |
| 253.017 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1Br)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4BrF3O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=CUKSTNNYAHZPRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-(trifluoromethyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2804 | RDKit |
| 3.08 | chempirical lib | |
| Molar Refractivity | 44.53150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 251.939761508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 253.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4BrF3O.
