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Molecule
4-Fluoroaniline
CAS: 371-40-4 · C6H6FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 371-40-4
- Molecular Formula
- C6H6FN
- Molecular Mass
- 111.12 g/mol
Identifiers
CAS Registry Number
371-40-4
SMILES
Nc1ccc(F)cc1
InChI Key
KRZCOLNOCZKSDF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
Names and Synonyms
- 4-Fluoroaniline Systematic Name
- Benzenamine, 4-fluoro- Synonym
- Aniline, p-fluoro- Synonym
- 4-Fluorobenzenamine Synonym
- p-Fluoroaniline Synonym
- 4-Fluoroaniline Synonym
- p-Fluorophenylamine Synonym
- 1-Amino-4-fluorobenzene Synonym
- 4-Fluorophenylamine Synonym
- NSC 579 Synonym
- 4-Fluoro-1-benzenamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.12 g/mol | CAS Common Chemistry |
| 111.119 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1725 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 188 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KRZCOLNOCZKSDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1.9 °C | CAS Common Chemistry |
| Name | 4-Fluoroaniline | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.4079 | RDKit |
| Molar Refractivity | 30.8124 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 111.048427412 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 = 111.12 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6FN.
