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Molecule
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
Identifiers
CAS Registry Number
86404-63-9
SMILES
O=C(Cn1cncn1)c1ccc(F)cc1F
InChI Key
XCHRPVARHBCFMJ-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-Triazol-1-Yl)Ethanone Systematic Name
- Ethanone, 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)- Synonym
- 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone Synonym
- 2′,4′-Difluoro-2-(1,2,4-triazol-1-yl)acetophenone Synonym
- 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-ethanone Synonym
- UK 51060 Synonym
- 2′,4′-Difluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone Synonym
- 1-(2,4-Difluorophenyl)-2-(4H-1,3,4-triazol-4-yl)ethan-1-one Synonym
- 1-(2,4-Difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.18 g/mol | CAS Common Chemistry |
| 223.182 g/mol | RDKit | |
| 224.19 g/mol | chempirical lib | |
| 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 |
| 3 | 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 223.055718284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 223.18 g/mol. Edit any field — others recompute live.
