(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate

• ChemBase ID: 129954
• Molecular Formular: C22H19Br4NO3
• Molecular Mass: 665.00716
• Monoisotopic Mass: 660.80984147
• SMILES: CC1([C@H]([C@H]1C(=O)O[C@H](C#N)c1cc(ccc1)Oc1ccccc1)C(C(Br)(Br)Br)Br)C
• Canonical SMILES: N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C(C(Br)(Br)Br)Br
• InChI: InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1
• InChIKey: YWSCPYYRJXKUDB-KAKFPZCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
• IUPAC Traditional name: tralomethrin
• Synonyms: Tralomethrin; (S)-α-Cyano-3-phenoxybenzyl (1R,3S)-2,2-dimethyl-3-[(RS)-1,2,2,2-tetrabromoethyl]cyclopropanecarboxylate; Tralomethrin

Database IDs

• CAS Number: 66841-25-6
• EC Number: 266-493-1
• PubChem SID: 162224240
• PubChem CID: 48132
• Chemspider ID: 43788
• KEGG ID: C18413
• Wikipedia Title: Tralomethrin

CALCULATED PROPERTIES

• Acid pKa: 10.6192
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.816479
• LogD (pH = 7.4): 6.8162208
• Log P: 6.8164825
• Molar Refractivity: 129.9833 cm^3
• Polarizability: 50.310993 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: 138 - 148°C
• Boiling Point: 594°C
• Density: 1.70 g/cm^3 at 20 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: PESTANAL®, analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C22H19Br4NO3

DETAILS

Sigma Aldrich - 32531

Legal Information
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