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Molecule
3,5-Difluoroaniline
CAS: 372-39-4 · C6H5F2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 372-39-4
- Molecular Formula
- C6H5F2N
- Molecular Mass
- 129.11 g/mol
Identifiers
CAS Registry Number
372-39-4
SMILES
Nc1cc(F)cc(F)c1
InChI Key
KQOIBXZRCYFZSO-UHFFFAOYSA-N
InChI
InChI=1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
Names and Synonyms
- 3,5-Difluoroaniline Systematic Name
- Benzenamine, 3,5-difluoro- Synonym
- Aniline, 3,5-difluoro- Synonym
- 3,5-Difluorobenzenamine Synonym
- 3,5-Difluoroaniline Synonym
- 3,5-Difluoronitroaniline Synonym
- 3,5-Difluorophenylamine Synonym
- NSC 81289 Synonym
- 3,5-Fluoroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.11 g/mol | CAS Common Chemistry |
| 129.109 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(F)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KQOIBXZRCYFZSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-40 °C | CAS Common Chemistry |
| Name | 3,5-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
