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Molecule
2-Fluorobenzylamine
CAS: 89-99-6 · C7H8FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-99-6
- Molecular Formula
- C7H8FN
- Molecular Mass
- 125.15 g/mol
Identifiers
CAS Registry Number
89-99-6
SMILES
NCc1ccccc1F
InChI Key
LRFWYBZWRQWZIM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8FN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2
Names and Synonyms
- 2-Fluorobenzylamine Synonym
- Benzenemethanamine, 2-fluoro- Synonym
- Benzylamine, o-fluoro- Synonym
- 2-Fluorobenzenemethanamine Synonym
- o-Fluorobenzylamine Synonym
- 2-Fluorobenzylamine Synonym
- ((2-Fluorophenyl)methyl)amine Synonym
- NSC 158270 Synonym
- (2-Fluorophenyl)methanamine Synonym
- 1-(2-Fluorophenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.15 g/mol | CAS Common Chemistry |
| 125.14599999999997 g/mol | RDKit | |
| 125.146 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC=CC1CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8FN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LRFWYBZWRQWZIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-246 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | 2-Fluorobenzylamine | 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 | 26.02 Ų | RDKit |
| LogP | 1.2844000000000002 | RDKit |
| 1.2844 | RDKit | |
| Molar Refractivity | 34.29140000000001 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 | 73-75 °C @ 13 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
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MW = 125.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8FN.
