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Molecule
3,5-Dichloro-2,4-Difluorobenzenamine
CAS: 83121-15-7 · C6H3Cl2F2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83121-15-7
- Molecular Formula
- C6H3Cl2F2N
- Molecular Mass
- 198.00 g/mol
Identifiers
CAS Registry Number
83121-15-7
SMILES
Nc1cc(Cl)c(F)c(Cl)c1F
InChI Key
KLECNQGLBJHVSH-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2F2N/c7-2-1-3(11)6(10)4(8)5(2)9/h1H,11H2
Names and Synonyms
- 3,5-Dichloro-2,4-Difluorobenzenamine Synonym
- Benzenamine, 3,5-dichloro-2,4-difluoro- Synonym
- 3,5-Dichloro-2,4-difluorobenzenamine Synonym
- 3,5-Dichloro-2,4-difluoroaniline Synonym
- 2,4-Difluoro-3,5-dichloroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.00 g/mol | CAS Common Chemistry |
| 197.999 g/mol | RDKit | |
| 197.993 g/mol | chempirical lib | |
| Canonical SMILES | FC1=C(Cl)C=C(N)C(F)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2F2N/c7-2-1-3(11)6(10)4(8)5(2)9/h1H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KLECNQGLBJHVSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dichloro-2,4-difluorobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.8537999999999997 | RDKit |
| 2.8538 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 40.7904 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.961060896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 198.00 g/mol. Edit any field — others recompute live.
