(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-3-{3-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-oxoprop-1-en-1-yl}-2,2-dimethylcyclopropane-1-carboxylate

• ChemBase ID: 158370
• Molecular Formular: C26H21F6NO5
• Molecular Mass: 541.4390592
• Monoisotopic Mass: 541.1323921
• SMILES: CC1([C@H]([C@H]1C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1)/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)C
• Canonical SMILES: N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/t18-,19+,21-/m0/s1
• InChIKey: YLFSVIMMRPNPFK-ZVDOUQERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-3-{3-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-oxoprop-1-en-1-yl}-2,2-dimethylcyclopropane-1-carboxylate
• IUPAC Traditional name: (S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-3-{3-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-oxoprop-1-en-1-yl}-2,2-dimethylcyclopropane-1-carboxylate
• Synonyms: (S)-Cyano(3-phenoxyphenyl)methyl (Z)-(1R,3S)-2,2-dimethyl[2-(2,2,2-trifluoro-1-trifluoromethylethoxycarbonyl)vinyl]-cyclopropanecarboxylate; Acrinathrin; (S)-氰基(3-苯氧基苯基)甲基-(Z)-(1R,3S)-2,2-二甲基[2-(2,2,2-三氟-1-三氟甲基乙氧羰基)乙烯基]-环丙烷羧酸酯; 氟丙菊酯

Database IDs

• CAS Number: 101007-06-1
• MDL Number: MFCD03695486
• PubChem SID: 162252506; 24870144
• PubChem CID: 13188371

CALCULATED PROPERTIES

• Acid pKa: 10.619179
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.4649816
• LogD (pH = 7.4): 6.4647226
• Log P: 6.4649844
• Molar Refractivity: 121.3471 cm^3
• Polarizability: 45.627193 Å^3
• Polar Surface Area: 85.62 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: GZ2008500
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H332-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C26H21F6NO5

DETAILS

Sigma Aldrich - 46415

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