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Molecule
4-Fluorobenzylamine
CAS: 140-75-0 · C7H8FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140-75-0
- Molecular Formula
- C7H8FN
- Molecular Mass
- 125.15 g/mol
Identifiers
CAS Registry Number
140-75-0
SMILES
NCc1ccc(F)cc1
InChI Key
IIFVWLUQBAIPMJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
Names and Synonyms
- 4-Fluorobenzylamine Synonym
- Benzenemethanamine, 4-fluoro- Synonym
- Benzylamine, p-fluoro- Synonym
- 4-Fluorobenzenemethanamine Synonym
- p-Fluorobenzylamine Synonym
- 4-Fluorobenzylamine Synonym
- [(4-Fluorophenyl)methyl]amine Synonym
- (4-Fluorophenyl)methanamine Synonym
- NSC 158269 Synonym
- 1-(4-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 | FC1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IIFVWLUQBAIPMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | 4-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 | 1.2844 | 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 | 75-80 °C @ 35 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.
