(3-Phenoxyphenyl)Methyl (1S,3R)-3-(2,2-Dichloroethenyl)-2,2-Dimethyl-Cyclopropane-1-Carboxylate
[CAS# 51877-74-8]

Identification

• Name: (3-Phenoxyphenyl)Methyl (1S,3R)-3-(2,2-Dichloroethenyl)-2,2-Dimethyl-Cyclopropane-1-Carboxylate
• Synonyms: [3-(Phenoxy)Phenyl]Methyl (1S,3R)-3-(2,2-Dichlorovinyl)-2,2-Dimethyl-Cyclopropane-1-Carboxylate; (1S,3R)-3-(2,2-Dichlorovinyl)-2,2-Dimethyl-1-Cyclopropanecarboxylic Acid [3-(Phenoxy)Phenyl]Methyl Ester; (1S,3R)-3-(2,2-Dichlorovinyl)-2,2-Dimethyl-Cyclopropane-1-Carboxylic Acid [3-(Phenoxy)Benzyl] Ester
• Molecular Formula: C₂₁H₂₀Cl₂O₃
• Molecular Weight: 391.29
• CAS Registry Number: 51877-74-8
• SMILES: [C@@H]1([C@@H](C1(C)C)C(OCC2=CC=CC(=C2)OC3=CC=CC=C3)=O)C=C(Cl)Cl
• InChI: 1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: RLLPVAHGXHCWKJ-PKOBYXMFSA-N

Properties

• Density: 1.294g/cm³ (Cal.)
• Boiling point: 465.885°C at 760 mmHg (Cal.)
• Flash point: 159.378°C (Cal.)

References

• (1): E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006