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Molecule
4-(Bromomethyl)-2-Chloro-1-(Trifluoromethoxy)Benzene
CAS: 261763-18-2 · C8H5BrClF3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261763-18-2
- Molecular Formula
- C8H5BrClF3O
- Molecular Mass
- 289.48 g/mol
Identifiers
CAS Registry Number
261763-18-2
SMILES
FC(F)(F)Oc1ccc(CBr)cc1Cl
InChI Key
YTXRMMJPEBWDPE-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrClF3O/c9-4-5-1-2-7(6(10)3-5)14-8(11,12)13/h1-3H,4H2
Names and Synonyms
- 4-(Bromomethyl)-2-Chloro-1-(Trifluoromethoxy)Benzene Synonym
- Benzene, 4-(bromomethyl)-2-chloro-1-(trifluoromethoxy)- Synonym
- 4-(Bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene Synonym
- 4-Bromomethyl-2-chloro-1-trifluoromethoxybenzene Synonym
- 3-Chloro-4-trifluoromethoxybenzyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.48 g/mol | CAS Common Chemistry |
| 289.47799999999995 g/mol | RDKit | |
| 289.478 g/mol | RDKit | |
| 289.475 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)OC1=CC=C(C=C1Cl)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrClF3O/c9-4-5-1-2-7(6(10)3-5)14-8(11,12)13/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YTXRMMJPEBWDPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Bromomethyl)-2-chloro-1-(trifluoromethoxy)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 | 4.1335000000000015 | RDKit |
| 4.1335 | RDKit | |
| 3.95 | chempirical lib | |
| Molar Refractivity | 50.76600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 287.91643922000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 289.48 g/mol. Edit any field — others recompute live.
