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Molecule
4-Fluoro-2-Methylaniline
CAS: 452-71-1 · C7H8FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 452-71-1
- Molecular Formula
- C7H8FN
- Molecular Mass
- 125.15 g/mol
Identifiers
CAS Registry Number
452-71-1
SMILES
Cc1cc(F)ccc1N
InChI Key
KMHLGVTVACLEJE-UHFFFAOYSA-N
InChI
InChI=1S/C7H8FN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
Names and Synonyms
- 4-Fluoro-2-Methylaniline Systematic Name
- Benzenamine, 4-fluoro-2-methyl- Synonym
- o-Toluidine, 4-fluoro- Synonym
- 4-Fluoro-2-methylbenzenamine Synonym
- 2-Amino-5-fluorotoluene Synonym
- 4-Fluoro-2-methylaniline Synonym
- 6-Amino-3-fluorotoluene Synonym
- 2-Methyl-4-fluoroaniline Synonym
- 4-Fluoro-o-toluidine Synonym
- NSC 88300 Synonym
- (4-Fluoro-2-methylphenyl)amine Synonym
- 2-Methyl-4-Fluorophenylamine Synonym
- 4-Fluoro-2-methyl-1-aminobenzene 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 | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1263 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=C(N)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8FN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMHLGVTVACLEJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14.2 °C | CAS Common Chemistry |
| Name | 4-Fluoro-2-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 | 97 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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
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MW = 125.15 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8FN.
