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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
Names and Synonyms:
(S)-Cyano(3-Phenoxyphenyl)Methyl (1R,3R)-3-(2,2-Dichloroethenyl)-2,2-Dimethylcyclopropanecarboxylate
Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (S)-cyano(3-phenoxyphenyl)methyl ester, (1R,3R)-
Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, cyano(3-phenoxyphenyl)methyl ester, [1R-[1α(S*),3α]]-
(S)-Cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate
NRDC 168S
RU 24501
WL 48281
Identifiers:
SMILES:
CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Cl)Cl
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
Key Properties
Melting Point
53-55 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.30 g/mol | CAS Common Chemistry |
| 416.304 g/mol | RDKit | |
| 415.074198828 g/mol | RDKit | |
| 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 |
| LogP | 6.177980000000003 | RDKit |
| Molar Refractivity | 107.95400000000005 | RDKit |
