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Molecule
2,4,5,6-Tetrafluoro-1,3-Benzenediamine
CAS: 1198-63-6 · C6H4F4N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1198-63-6
- Molecular Formula
- C6H4F4N2
- Molecular Mass
- 180.10 g/mol
Identifiers
CAS Registry Number
1198-63-6
SMILES
Nc1c(F)c(N)c(F)c(F)c1F
InChI Key
FXGQUGCFZKMIJW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2
Names and Synonyms
- 2,4,5,6-Tetrafluoro-1,3-Benzenediamine Systematic Name
- 1,3-Benzenediamine, 2,4,5,6-tetrafluoro- Synonym
- m-Phenylenediamine, 2,4,5,6-tetrafluoro- Synonym
- 2,4,5,6-Tetrafluoro-1,3-benzenediamine Synonym
- Tetrafluoro-m-phenylenediamine Synonym
- 1,3-Diaminotetrafluorobenzene Synonym
- 2,4,5,6-Tetrafluorophenylene-1,3-diamine Synonym
- 1,3-Diamino-2,4,5,6-tetrafluorobenzene Synonym
- NSC 114705 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.10 g/mol | CAS Common Chemistry |
| 180.10399999999998 g/mol | RDKit | |
| 180.104 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.031061008 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.
External Resources
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MW = 180.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4F4N2.
