Back to Search
3-Chloro-5-(Trifluoromethyl)-1,2-Benzenediamine
CAS: 132915-80-1 | C7H6ClF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132915-80-1
Molecular Formula:
C7H6ClF3N2
Molecular Mass:
210.59 g/mol
Names and Synonyms:
3-Chloro-5-(Trifluoromethyl)-1,2-Benzenediamine
1,2-Benzenediamine, 3-chloro-5-(trifluoromethyl)-
3-Chloro-5-(trifluoromethyl)-1,2-benzenediamine
3-Chloro-5-trifluoromethyl-1,2-phenylenediamine
1,2-Diamino-3-chloro-5-(trifluoromethyl)benzene
3-Chloro-5-trifluoromethyl-1,2-diaminobenzene
3-Chloro-4,5-diaminobenzotrifluoride
3-Chloro-5-(trifluoromethyl)benzene-1,2-diamine
Identifiers:
SMILES:
Nc1cc(C(F)(F)F)cc(Cl)c1N
InChI:
InChI=1S/C7H6ClF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
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 | 210.59 g/mol | CAS Common Chemistry |
| 210.586 g/mol | RDKit | |
| 210.017160532 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(Cl)=C(N)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NVNLHLRVSHJKBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-5-(trifluoromethyl)-1,2-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.5232 | RDKit |
| Molar Refractivity | 45.2788 | RDKit |
