Back to Search
Molecule
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
Identifiers
CAS Registry Number
452-77-7
SMILES
Cc1ccc(N)cc1F
InChI Key
MGRHBBRSAFPBIN-UHFFFAOYSA-N
InChI
InChI=1S/C7H8FN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
Names and Synonyms
- 3-Fluoro-4-Methylaniline Systematic Name
- Benzenamine, 3-fluoro-4-methyl- Synonym
- p-Toluidine, 3-fluoro- Synonym
- 3-Fluoro-4-methylbenzenamine Synonym
- 3-Fluoro-4-methylaniline Synonym
- 4-Amino-2-fluorotoluene Synonym
- 2-Fluoro-4-aminotoluene Synonym
- 3-Fluoro-p-toluidine Synonym
- NSC 57470 Synonym
- (3-Fluoro-4-methylphenyl)amine Synonym
- 4-Methyl-3-fluoroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.15 g/mol | CAS Common Chemistry |
| 125.14600000000002 g/mol | RDKit | |
| 125.146 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 |
| 1.7163 | RDKit | |
| 1.59 | chempirical lib | |
| Molar Refractivity | 35.5494 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 125.064077476 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 125.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8FN.
