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Molecule
3,5-Difluoro-4-Methoxyaniline
CAS: 363-47-3 · C7H7F2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 363-47-3
- Molecular Formula
- C7H7F2NO
- Molecular Mass
- 159.14 g/mol
Identifiers
CAS Registry Number
363-47-3
SMILES
COc1c(F)cc(N)cc1F
InChI Key
POVSDXPEJZMSEJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7F2NO/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3
Names and Synonyms
- 3,5-Difluoro-4-Methoxyaniline Systematic Name
- Benzenamine, 3,5-difluoro-4-methoxy- Synonym
- p-Anisidine, 3,5-difluoro- Synonym
- 3,5-Difluoro-4-methoxybenzenamine Synonym
- 3,5-Difluoro-4-methoxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.14 g/mol | CAS Common Chemistry |
| 159.135 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(N)C=C(F)C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H7F2NO/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=POVSDXPEJZMSEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78.5-79 °C | CAS Common Chemistry |
| Name | 3,5-Difluoro-4-methoxyaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.5555999999999999 | RDKit |
| 1.5556 | RDKit | |
| 1.59 | chempirical lib | |
| Molar Refractivity | 37.3224 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 159.049570284 g/mol | RDKit |
| Boiling Point | 80 °C @ 0.1 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 = 159.14 g/mol. Edit any field — others recompute live.
