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Molecule
4-Bromo-2-(Trifluoromethyl)Aniline
CAS: 445-02-3 · C7H5BrF3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 445-02-3
- Molecular Formula
- C7H5BrF3N
- Molecular Mass
- 240.02 g/mol
Identifiers
CAS Registry Number
445-02-3
SMILES
Nc1ccc(Br)cc1C(F)(F)F
InChI Key
PHXGKHTWEOPCEW-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
Names and Synonyms
- 4-Bromo-2-(Trifluoromethyl)Aniline Systematic Name
- Benzenamine, 4-bromo-2-(trifluoromethyl)- Synonym
- o-Toluidine, 4-bromo-α,α,α-trifluoro- Synonym
- 4-Bromo-2-(trifluoromethyl)benzenamine Synonym
- 4-Bromo-2-(trifluoromethyl)aniline Synonym
- 2-Amino-5-bromobenzotrifluoride Synonym
- 2-(Trifluoromethyl)-4-bromoaniline Synonym
- 4-Bromo-2-trifluoromethylphenylamine Synonym
- NSC 88311 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.02 g/mol | CAS Common Chemistry |
| 240.022 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(Br)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PHXGKHTWEOPCEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-(trifluoromethyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.0501000000000005 | RDKit |
| 3.0501 | RDKit | |
| 2.93 | chempirical lib | |
| Molar Refractivity | 43.5564 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 238.95574592 g/mol | RDKit |
| Boiling Point | 60.7-62.0 °C @ 1 Torr | CAS Common Chemistry |
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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| 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 = 240.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrF3N.
