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2,4-Difluorobenzylamine
CAS: 72235-52-0 | C7H7F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72235-52-0
Molecular Formula:
C7H7F2N
Molecular Mass:
143.14 g/mol
Names and Synonyms:
2,4-Difluorobenzylamine
Benzenemethanamine, 2,4-difluoro-
2,4-Difluorobenzenemethanamine
2,4-Difluorobenzylamine
[(2,4-Difluorophenyl)methyl]amine
(2,4-Difluorophenyl)methanamine
1-(2,4-Difluorophenyl)methanamine
Identifiers:
SMILES:
NCc1ccc(F)cc1F
InChI:
InChI=1S/C7H7F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2
Key Properties
Melting Point
255-256 °C @ Solvent: Dimethylformamide
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.14 g/mol | CAS Common Chemistry |
| 143.13599999999997 g/mol | RDKit | |
| 143.054655664 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C(F)=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H7F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QDZZDVQGBKTLHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-256 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | 2,4-Difluorobenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.4235 | RDKit |
| Molar Refractivity | 34.24940000000001 | RDKit |
