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Pentafluoroaniline
CAS: 771-60-8 | C6H2F5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
771-60-8
Molecular Formula:
C6H2F5N
Molecular Mass:
183.08 g/mol
Names and Synonyms:
Pentafluoroaniline
Benzenamine, 2,3,4,5,6-pentafluoro-
Aniline, 2,3,4,5,6-pentafluoro-
2,3,4,5,6-Pentafluorobenzenamine
2,3,4,5,6-Pentafluoroaniline
Pentafluorophenylamine
Pentafluoroaniline
Aminopentafluorobenzene
1-Amino-2,3,4,5,6-pentafluorobenzene
NSC 88320
Identifiers:
SMILES:
Nc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C6H2F5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
Key Properties
Boiling Point
153 °C
CAS Common Chemistry
Melting Point
35-36 °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 | 183.08 g/mol | CAS Common Chemistry |
| 183.07899999999998 g/mol | RDKit | |
| 183.010740164 g/mol | RDKit | |
| Boiling Point | 153 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(N)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2F5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NOXLGCOSAFGMDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-36 °C | CAS Common Chemistry |
| Name | Pentafluoroaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.9643000000000002 | RDKit |
| Molar Refractivity | 30.644400000000008 | RDKit |
