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(±)-Indoxacarb
CAS: 144171-61-9 | C22H17ClF3N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144171-61-9
Molecular Formula:
C22H17ClF3N3O7
Molecular Mass:
527.84 g/mol
Names and Synonyms:
(±)-Indoxacarb
Indeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylic acid, 7-chloro-2,5-dihydro-2-[[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl]-, methyl ester
DPX-MP 062
DPX-JW 062
Tornado 10FL
Tornado
(±)-Indoxacarb
Identifiers:
SMILES:
COC(=O)N(C(=O)N1COC2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3
Key Properties
Melting Point
140.5 °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 | 527.84 g/mol | CAS Common Chemistry |
| 527.8390000000002 g/mol | RDKit | |
| 527.070712224 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)N(C(=O)N1N=C2C=3C=CC(Cl)=CC3CC2(OC1)C(=O)OC)C4=CC=C(OC(F)(F)F)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VBCVPMMZEGZULK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140.5 °C | CAS Common Chemistry |
| Name | (±)-Indoxacarb | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 106.97000000000001 Ų | RDKit |
| LogP | 4.093300000000003 | RDKit |
| Molar Refractivity | 117.63600000000001 | RDKit |
