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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 Mass:
125.15 g/mol
Names and Synonyms:
3-Fluoro-4-Methylaniline
Benzenamine, 3-fluoro-4-methyl-
p-Toluidine, 3-fluoro-
3-Fluoro-4-methylbenzenamine
3-Fluoro-4-methylaniline
4-Amino-2-fluorotoluene
2-Fluoro-4-aminotoluene
3-Fluoro-p-toluidine
NSC 57470
(3-Fluoro-4-methylphenyl)amine
4-Methyl-3-fluoroaniline
Identifiers:
SMILES:
Cc1ccc(N)cc1F
InChI:
InChI=1S/C7H8FN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
Key Properties
Boiling Point
200-205 °C
CAS Common Chemistry
Melting Point
32 °C
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 | |
| Boiling Point | 200-205 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC(N)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8FN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGRHBBRSAFPBIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | 3-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 |
