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4-Fluoro-N-Methylaniline
CAS: 459-59-6 | C7H8FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
459-59-6
Molecular Formula:
C7H8FN
Molecular Mass:
125.15 g/mol
Names and Synonyms:
4-Fluoro-N-Methylaniline
Benzenamine, 4-fluoro-N-methyl-
Aniline, p-fluoro-N-methyl-
4-Fluoro-N-methylbenzenamine
p-Fluoro-N-methylaniline
4-Fluoro-N-methylaniline
N-Methyl-4-fluoroaniline
N-Methyl-p-fluoroaniline
N-(4-Fluorophenyl)methylamine
N-(4-Fluorophenyl)-N-methylamine
4-Fluoro-N-methylphenylamine
Identifiers:
SMILES:
CNc1ccc(F)cc1
InChI:
InChI=1S/C7H8FN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
Key Properties
Boiling Point
79-80 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.11 g/cm³
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 | 125.15 g/mol | CAS Common Chemistry |
| 125.14599999999999 g/mol | RDKit | |
| 125.064077476 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1057 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 79-80 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 35.94670000000001 | RDKit |
