Back to Search
Molecule
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
Identifiers
CAS Registry Number
452-69-7
SMILES
Cc1cc(N)ccc1F
InChI Key
NYMDPDNETOLVBS-UHFFFAOYSA-N
InChI
InChI=1S/C7H8FN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3
Names and Synonyms
- 4-Fluoro-3-Methylaniline Systematic Name
- Benzenamine, 4-fluoro-3-methyl- Synonym
- m-Toluidine, 4-fluoro- Synonym
- 4-Fluoro-3-methylbenzenamine Synonym
- 4-Fluoro-3-methylaniline Synonym
- 2-Fluoro-5-aminotoluene Synonym
- 5-Amino-2-fluorotoluene Synonym
- (4-Fluoro-3-methylphenyl)amine Synonym
- NSC 88319 Synonym
- 3-Methyl-4-fluoroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.15 g/mol | CAS Common Chemistry |
| 125.146 g/mol | RDKit | |
| 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 |
| 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 |
| Boiling Point | 85-86 °C @ 9 Torr | CAS Common Chemistry |
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.
