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Flumioxazin
CAS: 103361-09-7 | C19H15FN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103361-09-7
Molecular Formula:
C19H15FN2O4
Molecular Mass:
354.34 g/mol
Names and Synonyms:
Flumioxazin
1H-Isoindole-1,3(2H)-dione, 2-[7-fluoro-3,4-dihydro-3-oxo-4-(2-propyn-1-yl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-
1H-Isoindole-1,3(2H)-dione, 2-[7-fluoro-3,4-dihydro-3-oxo-4-(2-propynyl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-
2H-1,4-Benzoxazine, 1H-isoindole-1,3(2H)-dione deriv.
2-[7-Fluoro-3,4-dihydro-3-oxo-4-(2-propyn-1-yl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione
S 53482
Flumioxazin
Sumisoya
V 53482
Valor
Pledge
2-(7-Fluoro-3-oxo-4-(prop-2-ynyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-dione
Encompass,
Flumizin
BroadStar
Valor SX
Guillotine
Chateau
SureGuard
Sumimax
Identifiers:
SMILES:
C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChI:
InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
Key Properties
Melting Point
201-204 °C
CAS Common Chemistry
Density
1.51 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 | 354.34 g/mol | CAS Common Chemistry |
| 354.3370000000002 g/mol | RDKit | |
| 354.10158518000003 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.5136 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1C2=C(C(=O)N1C=3C=C4C(OCC(=O)N4CC#C)=CC3F)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FOUWCSDKDDHKQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201-204 °C | CAS Common Chemistry |
| Name | Flumioxazin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92 Ų | RDKit |
| LogP | 1.9281 | RDKit |
| Molar Refractivity | 91.06800000000003 | RDKit |
