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Molecule
2,6-Dichloro-4-Trifluoromethylaniline
CAS: 24279-39-8 · C7H4Cl2F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24279-39-8
- Molecular Formula
- C7H4Cl2F3N
- Molecular Mass
- 230.02 g/mol
Identifiers
CAS Registry Number
24279-39-8
SMILES
Nc1c(Cl)cc(C(F)(F)F)cc1Cl
InChI Key
ITNMAZSPBLRJLU-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
Names and Synonyms
- 2,6-Dichloro-4-Trifluoromethylaniline Synonym
- Benzenamine, 2,6-dichloro-4-(trifluoromethyl)- Synonym
- p-Toluidine, 2,6-dichloro-α,α,α-trifluoro- Synonym
- 2,6-Dichloro-4-(trifluoromethyl)benzenamine Synonym
- 2,6-Dichloro-4-trifluoromethylaniline Synonym
- 4-Amino-3,5-dichlorobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.02 g/mol | CAS Common Chemistry |
| 230.01599999999996 g/mol | RDKit | |
| 230.016 g/mol | RDKit | |
| 230.01 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ITNMAZSPBLRJLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32-35 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-trifluoromethylaniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.5944000000000003 | RDKit |
| 3.5944 | RDKit | |
| 3.3 | chempirical lib | |
| Molar Refractivity | 45.876400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 228.967289148 g/mol | RDKit |
| Boiling Point | 88-89 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 230.02 g/mol. Edit any field — others recompute live.
