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2,4,5,6-Tetrafluoro-1,3-Benzenediamine
CAS: 1198-63-6 | C6H4F4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1198-63-6
Molecular Formula:
C6H4F4N2
Molecular Mass:
180.10 g/mol
Names and Synonyms:
2,4,5,6-Tetrafluoro-1,3-Benzenediamine
1,3-Benzenediamine, 2,4,5,6-tetrafluoro-
m-Phenylenediamine, 2,4,5,6-tetrafluoro-
2,4,5,6-Tetrafluoro-1,3-benzenediamine
Tetrafluoro-m-phenylenediamine
1,3-Diaminotetrafluorobenzene
2,4,5,6-Tetrafluorophenylene-1,3-diamine
1,3-Diamino-2,4,5,6-tetrafluorobenzene
NSC 114705
Identifiers:
SMILES:
Nc1c(F)c(N)c(F)c(F)c1F
InChI:
InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2
Key Properties
Melting Point
128-129 °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 | 180.10 g/mol | CAS Common Chemistry |
| 180.10399999999998 g/mol | RDKit | |
| 180.031061008 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(N)C(F)=C(N)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FXGQUGCFZKMIJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | 2,4,5,6-Tetrafluoro-1,3-benzenediamine | 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 | 1.4074 | RDKit |
| Molar Refractivity | 35.0988 | RDKit |
