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Phenothrin
CAS: 26002-80-2 | C23H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26002-80-2
Molecular Formula:
C23H26O3
Molecular Mass:
350.46 g/mol
Names and Synonyms:
Phenothrin
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, (3-phenoxyphenyl)methyl ester
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, m-phenoxybenzyl ester
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (3-phenoxyphenyl)methyl ester
Benzyl alcohol, m-phenoxy-, 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate
Phenothrin
S 2539
m-Phenoxybenzyl 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate
Phenoxythrin
OMS 1809
OMS 1810
3-Phenoxybenzyl chrysanthemate
Pibutin
Multicide 2154
PT 515
S 2539 (pesticide)
Duet
Anchimanaito 20S
Phenothrin II
Identifiers:
SMILES:
CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C
InChI:
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3
Key Properties
Boiling Point
>290 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.06 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 | 350.46 g/mol | CAS Common Chemistry |
| 350.4580000000001 g/mol | RDKit | |
| 350.18819469199997 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.06 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenothrin | CAS Common Chemistry |
| Boiling Point | >290 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=C(OC=2C=CC=CC2)C1)C3C(C=C(C)C)C3(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SBNFWQZLDJGRLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Phenothrin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 5.760500000000005 | RDKit |
| Molar Refractivity | 102.94600000000005 | RDKit |
