cyano(3-phenoxyphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

• ChemBase ID: 105135
• Molecular Formular: C22H19Br2NO3
• Molecular Mass: 505.19916
• Monoisotopic Mass: 502.97316747
• SMILES: CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br
• InChI: InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3
• InChIKey: OWZREIFADZCYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyano(3-phenoxyphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
• IUPAC Traditional name: deltamethrin
• Synonyms: Decamethrin; (S)-α-cyano-3-phenoxybenzyl-(1R)-cis-3-(2,2-dibromvinyl)-2,2-dimethylcyclopropancarboxylate; DELTAMETHRIN

Database IDs

• CAS Number: 52918-63-5
• EC Number: 258-256-6
• PubChem SID: 162092045
• PubChem CID: 2982

CALCULATED PROPERTIES

• Acid pKa: 10.619197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.74409
• LogD (pH = 7.4): 5.7438316
• Log P: 5.7440934
• Molar Refractivity: 124.2894 cm^3
• Polarizability: 44.165997 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 98-101°C
• Vapor Pressure: 0.002 mPa (25 °C)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GZ1233000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: R:27/28
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02158898

This is a Type II pyrethrin and a potent inhibitor of calcineurin (protein phosphatase 2B).