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Flucythrinate
CAS: 70124-77-5 | C26H23F2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70124-77-5
Molecular Formula:
C26H23F2NO4
Molecular Mass:
451.47 g/mol
Names and Synonyms:
Flucythrinate
Benzeneacetic acid, 4-(difluoromethoxy)-α-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester
AC 222705
CyBolt
Pay-Off
Flucythrinate
Fluorocythrin
α-Cyano-3-phenoxybenzyl 2-[p-(difluoromethoxy)phenyl]isovalerate
Flucythrinate I
Flucythrinate II
Identifiers:
SMILES:
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChI:
InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3
Key Properties
Boiling Point
108 °C @ Press: 0.35 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.19 g/cm³
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 | 451.47 g/mol | CAS Common Chemistry |
| 451.46900000000005 g/mol | RDKit | |
| 451.159514656 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.189 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Flucythrinate | CAS Common Chemistry |
| Boiling Point | 108 °C @ Press: 0.35 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GBIHOLCMZGAKNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Flucythrinate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.55000000000001 Ų | RDKit |
| LogP | 6.627980000000005 | RDKit |
| Molar Refractivity | 118.05700000000004 | RDKit |
