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Molecule
1-Bromo-4-(Trifluoromethyl)Benzene
CAS: 402-43-7 · C7H4BrF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 402-43-7
- Molecular Formula
- C7H4BrF3
- Molecular Mass
- 225.01 g/mol
Identifiers
CAS Registry Number
402-43-7
SMILES
FC(F)(F)c1ccc(Br)cc1
InChI Key
XLQSXGGDTHANLN-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
Names and Synonyms
- 1-Bromo-4-(Trifluoromethyl)Benzene Synonym
- Benzene, 1-bromo-4-(trifluoromethyl)- Synonym
- Toluene, p-bromo-α,α,α-trifluoro- Synonym
- 1-Bromo-4-(trifluoromethyl)benzene Synonym
- p-(Trifluoromethyl)bromobenzene Synonym
- p-Bromobenzotrifluoride Synonym
- 4-(Trifluoromethyl)bromobenzene Synonym
- p-Bromo-α,α,α-trifluorotoluene Synonym
- 4-Bromobenzotrifluoride Synonym
- 4-Bromo-1-(trifluoromethyl)benzene Synonym
- p-(Trifluoromethyl)phenyl bromide Synonym
- p-Bromo(trifluoromethyl)benzene Synonym
- 4-(Trifluoromethyl)phenyl bromide Synonym
- 4-Bromo(trifluoromethyl)benzene Synonym
- 4-Bromo-α,α,α-trifluorotoluene Synonym
- 4-Trifluoromethyl-1-bromobenzene Synonym
- 4-Trifluoromethane-1-bromobenzene Synonym
- 4-Bromobenzyltrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.01 g/mol | CAS Common Chemistry |
| 225.007 g/mol | RDKit | |
| Density | 1.61 g/cm³ | CAS Common Chemistry |
| 1.607 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 160 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=XLQSXGGDTHANLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.467900000000001 | RDKit |
| 3.4679 | RDKit | |
| 3.28 | chempirical lib | |
| Molar Refractivity | 39.14400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 223.944846888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 225.01 g/mol; density = 1.610 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrF3.
