Back to Search
1-(2,4-Difluorophenyl)-2-(1H-1,2,4-Triazol-1-Yl)Ethanone
CAS: 86404-63-9 | C10H7F2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86404-63-9
Molecular Formula:
C10H7F2N3O
Molecular Mass:
223.18 g/mol
Names and Synonyms:
1-(2,4-Difluorophenyl)-2-(1H-1,2,4-Triazol-1-Yl)Ethanone
Ethanone, 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-
1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
2′,4′-Difluoro-2-(1,2,4-triazol-1-yl)acetophenone
1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
UK 51060
2′,4′-Difluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone
1-(2,4-Difluorophenyl)-2-(4H-1,3,4-triazol-4-yl)ethan-1-one
1-(2,4-Difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
Identifiers:
SMILES:
O=C(Cn1cncn1)c1ccc(F)cc1F
InChI:
InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2
Key Properties
Melting Point
94-96 °C
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 | 223.18 g/mol | CAS Common Chemistry |
| 223.182 g/mol | RDKit | |
| 223.055718284 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1F)CN2N=CN=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XCHRPVARHBCFMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-96 °C | CAS Common Chemistry |
| Name | 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.78 Ų | RDKit |
| LogP | 1.4392 | RDKit |
| Molar Refractivity | 50.71050000000001 | RDKit |
