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Molecule
4-(Bromomethyl)-1-Methoxy-2-(Trifluoromethyl)Benzene
CAS: 261951-89-7 · C9H8BrF3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261951-89-7
- Molecular Formula
- C9H8BrF3O
- Molecular Mass
- 269.06 g/mol
Identifiers
CAS Registry Number
261951-89-7
SMILES
COc1ccc(CBr)cc1C(F)(F)F
InChI Key
FZICFAROPYFJMF-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrF3O/c1-14-8-3-2-6(5-10)4-7(8)9(11,12)13/h2-4H,5H2,1H3
Names and Synonyms
- 4-(Bromomethyl)-1-Methoxy-2-(Trifluoromethyl)Benzene Synonym
- Benzene, 4-(bromomethyl)-1-methoxy-2-(trifluoromethyl)- Synonym
- 4-(Bromomethyl)-1-methoxy-2-(trifluoromethyl)benzene Synonym
- 4-Methoxy-3-(trifluoromethyl)benzyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.06 g/mol | CAS Common Chemistry |
| 269.05999999999995 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC=C1OC)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrF3O/c1-14-8-3-2-6(5-10)4-7(8)9(11,12)13/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FZICFAROPYFJMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Bromomethyl)-1-methoxy-2-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.608900000000001 | RDKit |
| 3.6089 | RDKit | |
| 3.78 | chempirical lib | |
| Molar Refractivity | 50.62700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 267.971061636 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 269.06 g/mol. Edit any field — others recompute live.
