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Molecule
2-Fluoroaniline
CAS: 348-54-9 · C6H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 348-54-9
- Molecular Formula
- C6H6FN
- Molecular Mass
- 111.12 g/mol
Identifiers
CAS Registry Number
348-54-9
SMILES
Nc1ccccc1F
InChI Key
FTZQXOJYPFINKJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
Names and Synonyms
- 2-Fluoroaniline Synonym
- Benzenamine, 2-fluoro- Synonym
- Aniline, o-fluoro- Synonym
- 2-Fluorobenzenamine Synonym
- o-Fluoroaniline Synonym
- 2-Fluoroaniline Synonym
- 1-Amino-2-fluorobenzene Synonym
- 2-Fluorophenylamine Synonym
- NSC 10299 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 | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1476 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Boiling Point | 175 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FTZQXOJYPFINKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -34.6 °C | CAS Common Chemistry |
| Name | 2-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
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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 = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6FN.
