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3-Fluorobenzylamine
CAS: 100-82-3 | C7H8FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-82-3
Molecular Formula:
C7H8FN
Molecular Weight:
125.14599999999997 g/mol
Names and Synonyms:
3-Fluorobenzylamine
3-Fluorophenylmethylamine
3-Fluorobenzylamine
Benzylamine, m-fluoro-
1-(3-Fluorophenyl)methanamine
Benzenemethanamine, 3-fluoro-
3-Fluorobenzenemethanamine
(3-Fluorophenyl)methanamine
m-Fluorobenzylamine
Identifiers:
SMILES:
NCc1cccc(F)c1
InChI:
InChI=1S/C7H8FN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.14599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.064077476 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2844 | RDKit |
| molecular_mass | 125.15 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC=CC(=C1)CN None | Legacy Database |
| cas-inchi | InChI=1S/C7H8FN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=QVSVMNXRLWSNGS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 247-248 °C @ Solvent: Dimethylformamide None | Legacy Database |
| cas-name | 3-Fluorobenzylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.29140000000001 | RDKit |
