cyano(3-phenoxyphenyl)methyl (2R)-2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoate

• ChemBase ID: 158479
• Molecular Formular: C26H22ClF3N2O3
• Molecular Mass: 502.9126896
• Monoisotopic Mass: 502.12710491
• SMILES: CC(C)[C@H](C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1)Nc1ccc(cc1Cl)C(F)(F)F
• Canonical SMILES: N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1
• InChIKey: INISTDXBRIBGOC-XMMISQBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyano(3-phenoxyphenyl)methyl (2R)-2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoate
• IUPAC Traditional name: tau-fluvalinate
• Synonyms: N-[2-Chloro-4-(trifluoromethyl)phenyl]-D-valine (RS)-cyano(3-phenoxyphenyl)methyl ester; τ-Fluvalinate; τ-Fluvalinate; Mavrik; N-[2-氯-4-(三氟甲基)苯基]-D-缬氨酸 (RS)-氰基(3-苯氧基苯基)甲酯; 氟胺氰菊酯; 氟胺氰菊酯; 马扑立克

Database IDs

• CAS Number: 102851-06-9
• MDL Number: MFCD00871307
• Beilstein Number: 8092907
• PubChem SID: 24899109; 24870021; 162252615
• PubChem CID: 91768

CALCULATED PROPERTIES

• Acid pKa: 10.615907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.9806995
• LogD (pH = 7.4): 6.980439
• Log P: 6.980703
• Molar Refractivity: 127.0361 cm^3
• Polarizability: 47.80274 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 194 °F; 90 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-38-50/53
• Safety Statements: 24-59-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C26H22ClF3N2O3

DETAILS

Sigma Aldrich - 46294

Legal Information
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