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Molecule
5-Fluoro-2-Methylaniline
CAS: 367-29-3 · C7H8FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 367-29-3
- Molecular Formula
- C7H8FN
- Molecular Mass
- 125.15 g/mol
Identifiers
CAS Registry Number
367-29-3
SMILES
Cc1ccc(F)cc1N
InChI Key
JLCDTNNLXUMYFQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8FN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3
Names and Synonyms
- 5-Fluoro-2-Methylaniline Systematic Name
- Benzenamine, 5-fluoro-2-methyl- Synonym
- o-Toluidine, 5-fluoro- Synonym
- 5-Fluoro-2-methylbenzenamine Synonym
- 2-Methyl-5-fluoroaniline Synonym
- 5-Fluoro-2-methylaniline Synonym
- 2-Amino-4-fluorotoluene Synonym
- 3-Fluoro-6-methylaniline Synonym
- NSC 60730 Synonym
- 5-Fluoro-2-methylphenylamine 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 | |
| Canonical SMILES | FC1=CC=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8FN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLCDTNNLXUMYFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5 °C | CAS Common Chemistry |
| Name | 5-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 | 100-101 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8FN.
