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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 Mass:
125.15 g/mol
Names and Synonyms:
4-Fluoro-3-Methylaniline
Benzenamine, 4-fluoro-3-methyl-
m-Toluidine, 4-fluoro-
4-Fluoro-3-methylbenzenamine
4-Fluoro-3-methylaniline
2-Fluoro-5-aminotoluene
5-Amino-2-fluorotoluene
(4-Fluoro-3-methylphenyl)amine
NSC 88319
3-Methyl-4-fluoroaniline
Identifiers:
SMILES:
Cc1cc(N)ccc1F
InChI:
InChI=1S/C7H8FN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3
Key Properties
Boiling Point
85-86 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
35 °C @ Solvent: Ligroine
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 |
| 125.146 g/mol | RDKit | |
| 125.064077476 g/mol | RDKit | |
| Boiling Point | 85-86 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(N)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8FN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYMDPDNETOLVBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4-Fluoro-3-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 | 1.7163199999999998 | RDKit |
| Molar Refractivity | 35.5494 | RDKit |
