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Molecule
4-Amino-2,3,5,6-Tetrafluorobenzonitrile
CAS: 17823-38-0 · C7H2F4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17823-38-0
- Molecular Formula
- C7H2F4N2
- Molecular Mass
- 190.10 g/mol
Identifiers
CAS Registry Number
17823-38-0
SMILES
N#Cc1c(F)c(F)c(N)c(F)c1F
InChI Key
ZFQKTZQBBRHWPC-UHFFFAOYSA-N
InChI
InChI=1S/C7H2F4N2/c8-3-2(1-12)4(9)6(11)7(13)5(3)10/h13H2
Names and Synonyms
- 4-Amino-2,3,5,6-Tetrafluorobenzonitrile Synonym
- Benzonitrile, 4-amino-2,3,5,6-tetrafluoro- Synonym
- 4-Amino-2,3,5,6-tetrafluorobenzonitrile Synonym
- 4-Aminotetrafluorobenzonitrile Synonym
- 4-Cyanotetrafluoroaniline Synonym
- 2,3,5,6-Tetrafluoro-4-cyanoaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.10 g/mol | CAS Common Chemistry |
| 190.09899999999996 g/mol | RDKit | |
| 190.099 g/mol | RDKit | |
| Density | 1.71 g/cm³ | CAS Common Chemistry |
| 1.712 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | N#CC1=C(F)C(F)=C(N)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2F4N2/c8-3-2(1-12)4(9)6(11)7(13)5(3)10/h13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFQKTZQBBRHWPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C | CAS Common Chemistry |
| Name | 4-Amino-2,3,5,6-tetrafluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.6968800000000002 | RDKit |
| 1.6969 | RDKit | |
| 1.55 | chempirical lib | |
| Molar Refractivity | 35.401399999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.015410944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 190.10 g/mol; density = 1.710 g/mL. Edit any field — others recompute live.
