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Molecule
3-Chloro-5-(Trifluoromethyl)-1,2-Benzenediamine
CAS: 132915-80-1 · C7H6ClF3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132915-80-1
- Molecular Formula
- C7H6ClF3N2
- Molecular Mass
- 210.59 g/mol
Identifiers
CAS Registry Number
132915-80-1
SMILES
Nc1cc(C(F)(F)F)cc(Cl)c1N
InChI Key
NVNLHLRVSHJKBN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
Names and Synonyms
- 3-Chloro-5-(Trifluoromethyl)-1,2-Benzenediamine Synonym
- 1,2-Benzenediamine, 3-chloro-5-(trifluoromethyl)- Synonym
- 3-Chloro-5-(trifluoromethyl)-1,2-benzenediamine Synonym
- 3-Chloro-5-trifluoromethyl-1,2-phenylenediamine Synonym
- 1,2-Diamino-3-chloro-5-(trifluoromethyl)benzene Synonym
- 3-Chloro-5-trifluoromethyl-1,2-diaminobenzene Synonym
- 3-Chloro-4,5-diaminobenzotrifluoride Synonym
- 3-Chloro-5-(trifluoromethyl)benzene-1,2-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.59 g/mol | CAS Common Chemistry |
| 210.586 g/mol | RDKit | |
| 210.583 g/mol | chempirical lib | |
| 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 |
| 2.38 | chempirical lib | |
| Molar Refractivity | 45.2788 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 210.017160532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 210.59 g/mol. Edit any field — others recompute live.
