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Molecule
2-(Bromomethyl)-1,4-Bis(Trifluoromethyl)Benzene
CAS: 302911-98-4 · C9H5BrF6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 302911-98-4
- Molecular Formula
- C9H5BrF6
- Molecular Mass
- 307.03 g/mol
Identifiers
CAS Registry Number
302911-98-4
SMILES
FC(F)(F)c1ccc(C(F)(F)F)c(CBr)c1
InChI Key
CHSQGVCRNVEWIA-UHFFFAOYSA-N
InChI
InChI=1S/C9H5BrF6/c10-4-5-3-6(8(11,12)13)1-2-7(5)9(14,15)16/h1-3H,4H2
Names and Synonyms
- 2-(Bromomethyl)-1,4-Bis(Trifluoromethyl)Benzene Synonym
- Benzene, 2-(bromomethyl)-1,4-bis(trifluoromethyl)- Synonym
- 2-(Bromomethyl)-1,4-bis(trifluoromethyl)benzene Synonym
- 2,5-Bis(trifluoromethyl)benzyl bromide Synonym
- 2,5-Trifluoromethylbenzyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.03 g/mol | CAS Common Chemistry |
| 307.03099999999995 g/mol | RDKit | |
| 307.031 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(C(=C1)CBr)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5BrF6/c10-4-5-3-6(8(11,12)13)1-2-7(5)9(14,15)16/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CHSQGVCRNVEWIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-1,4-bis(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.619100000000001 | RDKit |
| 4.6191 | RDKit | |
| 4.93 | chempirical lib | |
| Molar Refractivity | 49.07700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 305.94788158000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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 = 307.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H5BrF6.
