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Molecule
Phenothrin
CAS: 26002-80-2 · C23H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26002-80-2
- Molecular Formula
- C23H26O3
- Molecular Mass
- 350.46 g/mol
Identifiers
CAS Registry Number
26002-80-2
SMILES
CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C
InChI Key
SBNFWQZLDJGRLK-UHFFFAOYSA-N
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
Names and Synonyms
- Phenothrin Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, (3-phenoxyphenyl)methyl ester Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, m-phenoxybenzyl ester Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (3-phenoxyphenyl)methyl ester Synonym
- Benzyl alcohol, m-phenoxy-, 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate Synonym
- Phenothrin Synonym
- S 2539 Synonym
- m-Phenoxybenzyl 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate Synonym
- Phenoxythrin Synonym
- OMS 1809 Synonym
- OMS 1810 Synonym
- 3-Phenoxybenzyl chrysanthemate Synonym
- Pibutin Synonym
- Multicide 2154 Synonym
- PT 515 Synonym
- S 2539 (pesticide) Synonym
- Duet Synonym
- Anchimanaito 20S Synonym
- Phenothrin II Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.46 g/mol | CAS Common Chemistry |
| 350.4580000000001 g/mol | RDKit | |
| 350.458 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.06 g/cm3 @ 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 |
| 5.7605 | RDKit | |
| Molar Refractivity | 102.94600000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 350.18819469199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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20
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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.
External Resources
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MW = 350.46 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H26O3.
