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Molecule
4-Fluoro-N-Methylaniline
CAS: 459-59-6 · C7H8FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 459-59-6
- Molecular Formula
- C7H8FN
- Molecular Mass
- 125.15 g/mol
Identifiers
CAS Registry Number
459-59-6
SMILES
CNc1ccc(F)cc1
InChI Key
VLWRKVBQUANIGI-UHFFFAOYSA-N
InChI
InChI=1S/C7H8FN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
Names and Synonyms
- 4-Fluoro-N-Methylaniline Systematic Name
- Benzenamine, 4-fluoro-N-methyl- Synonym
- Aniline, p-fluoro-N-methyl- Synonym
- 4-Fluoro-N-methylbenzenamine Synonym
- p-Fluoro-N-methylaniline Synonym
- 4-Fluoro-N-methylaniline Synonym
- N-Methyl-4-fluoroaniline Synonym
- N-Methyl-p-fluoroaniline Synonym
- N-(4-Fluorophenyl)methylamine Synonym
- N-(4-Fluorophenyl)-N-methylamine Synonym
- 4-Fluoro-N-methylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.15 g/mol | CAS Common Chemistry |
| 125.14599999999999 g/mol | RDKit | |
| 125.146 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1057 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=C(C=C1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8FN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLWRKVBQUANIGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-N-methylaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.8673999999999997 | RDKit |
| 1.8674 | RDKit | |
| Molar Refractivity | 35.94670000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 125.064077476 g/mol | RDKit |
| Boiling Point | 79-80 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 125.15 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8FN.
