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Molecule
Transfluthrin
CAS: 118712-89-3 · C15H12Cl2F4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118712-89-3
- Molecular Formula
- C15H12Cl2F4O2
- Molecular Mass
- 371.16 g/mol
Identifiers
CAS Registry Number
118712-89-3
SMILES
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F
InChI Key
DDVNRFNDOPPVQJ-HQJQHLMTSA-N
InChI
InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1
Names and Synonyms
- Transfluthrin Synonym
- Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (2,3,5,6-tetrafluorophenyl)methyl ester, (1R,3S)- Synonym
- Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (2,3,5,6-tetrafluorophenyl)methyl ester, (1R-trans)- Synonym
- Benfluthrin Synonym
- 2,3,5,6-Tetrafluorobenzyl (+)-(1R-trans)-2,2-dimethyl-3-(2,2-dichlorovinyl)cyclopropanecarboxylate Synonym
- Transfluthrin Synonym
- Bayothrin Synonym
- (2,3,5,6-Tetrafluorophenyl)methyl (1R)-trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropane-carboxylate Synonym
- Molestrel Synonym
- 2,3,5,6-Tetrafluorobenzyl (1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.16 g/mol | CAS Common Chemistry |
| 371.15700000000004 g/mol | RDKit | |
| 371.157 g/mol | RDKit | |
| 371.151 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Transfluthrin | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C(F)=C(F)C=C(F)C1F)C2C(C=C(Cl)Cl)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DDVNRFNDOPPVQJ-HQJQHLMTSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | Transfluthrin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.877400000000002 | RDKit |
| 4.8774 | RDKit | |
| Molar Refractivity | 76.62 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 370.015047864 g/mol | RDKit |
| Boiling Point | 135 °C @ 0.15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 371.16 g/mol. Edit any field — others recompute live.
