cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

• ChemBase ID: 126833
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: N#CC(OC(=O)C1C(C=C(C)C)C1(C)C)c1cccc(Oc2ccccc2)c1
• Canonical SMILES: N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C)C
• InChI: InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3
• InChIKey: FJDPATXIBIBRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
• IUPAC Traditional name: cyphenothrin
• Synonyms: (±)-α-Cyano-3-phenoxybenzyl (±)-cis/trans-chrysanthemate; Cyphenothrin; Cyphenothrin; 苯醚氰菊酯

Database IDs

• CAS Number: 39515-40-7
• EC Number: 254-484-5
• MDL Number: MFCD01960864
• PubChem SID: 162221160; 24869685
• PubChem CID: 38283
• Chemspider ID: 35087
• Wikipedia Title: Cyphenothrin

CALCULATED PROPERTIES

• Acid pKa: 10.619197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.319652
• LogD (pH = 7.4): 5.3193936
• Log P: 5.3196554
• Molar Refractivity: 108.6475 cm^3
• Polarizability: 42.38845 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: GZ1453500
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of cis and trans isomers
• Empirical Formula (Hill Notation): C24H25NO3

DETAILS

Sigma Aldrich - 46037

Legal Information
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