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Molecule
3,4-Difluoroaniline
CAS: 3863-11-4 · C6H5F2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3863-11-4
- Molecular Formula
- C6H5F2N
- Molecular Mass
- 129.11 g/mol
Identifiers
CAS Registry Number
3863-11-4
SMILES
Nc1ccc(F)c(F)c1
InChI Key
AXNUZKSSQHTNPZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5F2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
Names and Synonyms
- 3,4-Difluoroaniline Synonym
- Benzenamine, 3,4-difluoro- Synonym
- Aniline, 3,4-difluoro- Synonym
- 3,4-Difluorobenzenamine Synonym
- 3,4-Difluoroaniline Synonym
- NSC 10296 Synonym
- 4,5-Difluoroaniline Synonym
- 3,4-Difluorophenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.11 g/mol | CAS Common Chemistry |
| 129.10900000000004 g/mol | RDKit | |
| 129.109 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(N)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AXNUZKSSQHTNPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C | CAS Common Chemistry |
| Name | 3,4-Difluoroaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.5470000000000002 | RDKit |
| 1.547 | RDKit | |
| 1.49 | chempirical lib | |
| Molar Refractivity | 30.770400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 129.0390056 g/mol | RDKit |
| Boiling Point | 77 °C @ 7 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 = 129.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5F2N.
