(S)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate

• ChemBase ID: 158079
• Molecular Formular: C25H22ClNO3
• Molecular Mass: 419.90008
• Monoisotopic Mass: 419.12882125
• SMILES: CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1
• Canonical SMILES: N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1
• InChIKey: NYPJDWWKZLNGGM-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
• IUPAC Traditional name: asana
• Synonyms: Esfenvalerate; Asana; Esfenvalerate; 高效氰戊菊酯; S-氰戊菊酯; 高效氰戊菊酯

Database IDs

• CAS Number: 66230-04-4
• MDL Number: MFCD00203302
• Beilstein Number: 4275674
• PubChem SID: 24870003; 162252215; 24898941
• PubChem CID: 10342051

CALCULATED PROPERTIES

• Acid pKa: 10.618983
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6081524
• LogD (pH = 7.4): 6.6078935
• Log P: 6.6081557
• Molar Refractivity: 116.3262 cm^3
• Polarizability: 45.596733 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: CY1576367
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/25-43-50/53
• Safety Statements: 24-36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H331-H410
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C25H22ClNO3

DETAILS

Sigma Aldrich - 46277

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH