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4-Fluoro-3-Methylaniline
CAS: 452-69-7 | C7H8FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452-69-7
Molecular Formula:
C7H8FN
Molecular Weight:
125.146 g/mol
Names and Synonyms:
4-Fluoro-3-Methylaniline
3-Methyl-4-fluoroaniline
NSC 88319
(4-Fluoro-3-methylphenyl)amine
5-Amino-2-fluorotoluene
2-Fluoro-5-aminotoluene
4-Fluoro-3-methylaniline
4-Fluoro-3-methylbenzenamine
m-Toluidine, 4-fluoro-
Benzenamine, 4-fluoro-3-methyl-
Identifiers:
SMILES:
Cc1cc(N)ccc1F
InChI:
InChI=1S/C7H8FN/c1-5-4-6(9)2-3-7(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 | 85-86 °C @ Press: 9 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(N)C=C1C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8FN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NYMDPDNETOLVBS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 35 °C @ Solvent: Ligroine None | Legacy Database |
| cas-name | 4-Fluoro-3-methylaniline None | Legacy Database |
| LogP | 1.7163199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.146 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 |
