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2-Fluoro-4-Methylaniline
CAS: 452-80-2 | C7H8FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452-80-2
Molecular Formula:
C7H8FN
Molecular Mass:
125.15 g/mol
Names and Synonyms:
2-Fluoro-4-Methylaniline
Benzenamine, 2-fluoro-4-methyl-
p-Toluidine, 2-fluoro-
2-Fluoro-4-methylbenzenamine
2-Fluoro-p-toluidine
4-Amino-3-fluorotoluene
4-Methyl-2-fluoroaniline
2-Fluoro-4-methylaniline
(2-Fluoro-4-methylphenyl)amine
NSC 147489
Identifiers:
SMILES:
Cc1ccc(N)c(F)c1
InChI:
InChI=1S/C7H8FN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
Key Properties
Boiling Point
70-71 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
3.2-3.5 °C
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 |
| 125.14600000000002 g/mol | RDKit | |
| 125.064077476 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1084 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 70-71 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC(=CC=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8FN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQEXBVHABAJPHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3.2-3.5 °C | CAS Common Chemistry |
| Name | 2-Fluoro-4-methylaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.71632 | RDKit |
| Molar Refractivity | 35.5494 | RDKit |
