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3,4-Difluoroaniline
CAS: 3863-11-4 | C6H5F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3863-11-4
Molecular Formula:
C6H5F2N
Molecular Weight:
129.10900000000004 g/mol
Names and Synonyms:
3,4-Difluoroaniline
Benzenamine, 3,4-difluoro-
Aniline, 3,4-difluoro-
3,4-Difluorobenzenamine
3,4-Difluoroaniline
NSC 10296
4,5-Difluoroaniline
3,4-Difluorophenylamine
Identifiers:
SMILES:
Nc1ccc(F)c(F)c1
InChI:
InChI=1S/C6H5F2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,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 | 129.10900000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.0390056 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 | 0 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 | 1.5470000000000002 | RDKit |
| molecular_mass | 129.11 g/mol | Legacy Database |
| cas-boiling-point | 77 °C @ Press: 7 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(N)C=C1F None | Legacy Database |
| cas-inchi | InChI=1S/C6H5F2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=AXNUZKSSQHTNPZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 227-228 °C None | Legacy Database |
| cas-name | 3,4-Difluoroaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.770400000000002 | RDKit |
