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3-Fluoro-4-Methylaniline
CAS: 452-77-7 | C7H8FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452-77-7
Molecular Formula:
C7H8FN
Molecular Weight:
125.14600000000002 g/mol
Names and Synonyms:
3-Fluoro-4-Methylaniline
4-Methyl-3-fluoroaniline
(3-Fluoro-4-methylphenyl)amine
NSC 57470
3-Fluoro-p-toluidine
2-Fluoro-4-aminotoluene
4-Amino-2-fluorotoluene
3-Fluoro-4-methylaniline
3-Fluoro-4-methylbenzenamine
p-Toluidine, 3-fluoro-
Benzenamine, 3-fluoro-4-methyl-
Identifiers:
SMILES:
Cc1ccc(N)cc1F
InChI:
InChI=1S/C7H8FN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 125.15 g/mol | Legacy Database |
| cas-boiling-point | 200-205 °C None | Legacy Database |
| cas-canonical-smile | FC1=CC(N)=CC=C1C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8FN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MGRHBBRSAFPBIN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 32 °C None | Legacy Database |
| cas-name | 3-Fluoro-4-methylaniline None | Legacy Database |
| LogP | 1.71632 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.14600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.064077476 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.5494 | RDKit |
