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3,5-Diaminobenzotrifluoride
CAS: 368-53-6 | C7H7F3N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
368-53-6
Molecular Formula:
C7H7F3N2
Molecular Mass:
176.14 g/mol
Names and Synonyms:
3,5-Diaminobenzotrifluoride
1,3-Benzenediamine, 5-(trifluoromethyl)-
Toluene-3,5-diamine, α,α,α-trifluoro-
5-(Trifluoromethyl)-1,3-benzenediamine
5-(Trifluoromethyl)-1,3-phenylenediamine
3,5-Diaminobenzotrifluoride
5-Trifluoromethyl-1,3-benzenediamine
5-(Trifluoromethyl)-1,3-diaminobenzene
3,5-Diamino-1-trifluoromethylbenzene
1-Trifluoromethyl-3,5-diaminobenzene
Identifiers:
SMILES:
Nc1cc(N)cc(C(F)(F)F)c1
InChI:
InChI=1S/C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4/h1-3H,11-12H2
Key Properties
Melting Point
88 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.14 g/mol | CAS Common Chemistry |
| 176.141 g/mol | RDKit | |
| 176.056132884 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=C(N)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4/h1-3H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KZSXRDLXTFEHJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | 3,5-Diaminobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 1.8698000000000001 | RDKit |
| Molar Refractivity | 40.2688 | RDKit |
