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Molecule
2-Fluoro-N-Methylbenzenamine
CAS: 1978-38-7 · C7H8FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1978-38-7
- Molecular Formula
- C7H8FN
- Molecular Mass
- 125.15 g/mol
Identifiers
CAS Registry Number
1978-38-7
SMILES
CNc1ccccc1F
InChI Key
LDVAIJZDACHGML-UHFFFAOYSA-N
InChI
InChI=1S/C7H8FN/c1-9-7-5-3-2-4-6(7)8/h2-5,9H,1H3
Names and Synonyms
- 2-Fluoro-N-Methylbenzenamine Systematic Name
- Benzenamine, 2-fluoro-N-methyl- Synonym
- Aniline, o-fluoro-N-methyl- Synonym
- 2-Fluoro-N-methylbenzenamine Synonym
- N-Methyl-o-fluoroaniline Synonym
- 2-Fluoro-N-methylaniline Synonym
- N-Methyl-2-fluoroaniline Synonym
- N-(2-Fluorophenyl)methylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.15 g/mol | CAS Common Chemistry |
| 125.14599999999999 g/mol | RDKit | |
| 125.146 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC=CC1NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8FN/c1-9-7-5-3-2-4-6(7)8/h2-5,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LDVAIJZDACHGML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-N-methylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.8673999999999997 | RDKit |
| 1.8674 | RDKit | |
| Molar Refractivity | 35.94670000000001 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
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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
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MW = 125.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8FN.
