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(S)-Cyano(3-Phenoxyphenyl)Methyl (1R,3R)-3-(2,2-Dichloroethenyl)-2,2-Dimethylcyclopropanecarboxylate
CAS: 65731-84-2 | C22H19Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65731-84-2
- Molecular Formula
- C22H19Cl2NO3
- Molecular Mass
- 416.30 g/mol
Identifiers
CAS Registry Number
65731-84-2
SMILES
CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Cl)Cl
InChI Key
KAATUXNTWXVJKI-NSHGMRRFSA-N
InChI
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1
Names and Synonyms
- (S)-Cyano(3-Phenoxyphenyl)Methyl (1R,3R)-3-(2,2-Dichloroethenyl)-2,2-Dimethylcyclopropanecarboxylate Synonym
- Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (S)-cyano(3-phenoxyphenyl)methyl ester, (1R,3R)- Synonym
- Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, cyano(3-phenoxyphenyl)methyl ester, [1R-[1α(S*),3α]]- Synonym
- (S)-Cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate Synonym
- NRDC 168S Synonym
- RU 24501 Synonym
- WL 48281 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.30 g/mol | CAS Common Chemistry |
| 416.304 g/mol | RDKit | |
| 416.298 g/mol | chempirical lib | |
| Canonical SMILES | N#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KAATUXNTWXVJKI-NSHGMRRFSA-N | CAS Common Chemistry |
| Melting Point | 53-55 °C | CAS Common Chemistry |
| Name | (S)-Cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.32000000000001 Ų | RDKit |
| 59.32 Ų | RDKit | |
| LogP | 6.177980000000003 | RDKit |
| 6.178 | RDKit | |
| Molar Refractivity | 107.95400000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 415.074198828 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
180
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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
Related
Related molecules
Other compounds with formula C22H19Cl2NO3.
