4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

• ChemBase ID: 126503
• Molecular Formular: C15H11BrClF3N2O
• Molecular Mass: 407.6128496
• Monoisotopic Mass: 405.96953732
• SMILES: Clc1ccc(c2c(C#N)c(Br)c(n2COCC)C(F)(F)F)cc1
• Canonical SMILES: CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N
• InChI: InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3
• InChIKey: CWFOCCVIPCEQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: pylon
• Synonyms: 4-Bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrol-3-carbonitrile; Chlorfenapyr; Chlorfenapyr; 1,2-Benzophenanthrene-d12; 1,2-Benzphenanthrene-d12; Benzo[a]phenanthrene-d12; NSC 6175-d12; [4]Phenacene-d12; Dodecadeuteriochrysene; Perdeuteriochrysene; Chrysene-d12; 4-溴-2-(4-氯苯基)-1-(乙氧基甲基)-5-(三氟甲基)-1H-吡咯-3-腈; 溴虫腈

Database IDs

• CAS Number: 1719-03-5; 122453-73-0
• MDL Number: MFCD01631152
• Beilstein Number: 6940152
• PubChem SID: 24863617; 162220836
• PubChem CID: 91778
• Chemspider ID: 82875
• KEGG ID: C18455
• Unique Ingredient Identifier: NWI20P05EB
• Wikipedia Title: Chlorfenapyr

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.290709
• LogD (pH = 7.4): 5.290709
• Log P: 5.290709
• Molar Refractivity: 85.3292 cm^3
• Polarizability: 32.946922 Å^3
• Polar Surface Area: 37.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 100-101 °C
• Density: 0.543 g/ml tapped bulk density

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-23-50/53
• Safety Statements: 13-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H331-H410
• GHS Precautionary statements: P261-P273-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H11BrClF3N2O

DETAILS

Sigma Aldrich - 37913

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

Toronto Research Chemicals - C428002

Labelled Chrysene (C428000). Chrysene occurs in coal tar. Is formed during distillation of coal, in very small amount during distillation or pyrolysis of many fats and oils. Chrysene is one of the basic polycyclic aromatic hydrocarbon (PAH) which is toxic

REFERENCES

• Anderson, D., et al.: Mutat. Res., 307, 261 (1994)
• Diamond, S., et al.: Environ. Toxicol. Chem., 25, 3015 (1994)
• Fotakis, G., et al.: Toxicol. Lett., 160, 171 (1994)