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Molecule
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
Identifiers
CAS Registry Number
771-60-8
SMILES
Nc1c(F)c(F)c(F)c(F)c1F
InChI Key
NOXLGCOSAFGMDV-UHFFFAOYSA-N
InChI
InChI=1S/C6H2F5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
Names and Synonyms
- Pentafluoroaniline Synonym
- Benzenamine, 2,3,4,5,6-pentafluoro- Synonym
- Aniline, 2,3,4,5,6-pentafluoro- Synonym
- 2,3,4,5,6-Pentafluorobenzenamine Synonym
- 2,3,4,5,6-Pentafluoroaniline Synonym
- Pentafluorophenylamine Synonym
- Pentafluoroaniline Synonym
- Aminopentafluorobenzene Synonym
- 1-Amino-2,3,4,5,6-pentafluorobenzene Synonym
- NSC 88320 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.08 g/mol | CAS Common Chemistry |
| 183.07899999999998 g/mol | RDKit | |
| 183.079 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 |
| 1.9643 | RDKit | |
| Molar Refractivity | 30.644400000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.010740164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 183.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2F5N.
