2-bromo-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate

• ChemBase ID: 157992
• Molecular Formular: C12H14BrCl2O4P
• Molecular Mass: 404.020921
• Monoisotopic Mass: 401.91901292
• SMILES: CCOP(=O)(OCC)O/C(=C/Br)/c1ccc(cc1Cl)Cl
• Canonical SMILES: CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC
• InChI: InChI=1S/C12H14BrCl2O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3
• InChIKey: ORDKAVSHIKNMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate
• IUPAC Traditional name: 2-bromo-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate
• Synonyms: Bromfenvinphos-ethyl; 溴苯烯磷-乙基

Database IDs

• CAS Number: 33399-00-7
• MDL Number: MFCD01310641
• Beilstein Number: 6069447
• PubChem SID: 162252128; 24869436
• PubChem CID: 6108489

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.462068
• LogD (pH = 7.4): 4.462068
• Log P: 4.462068
• Molar Refractivity: 84.2005 cm^3
• Polarizability: 33.33032 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TB8450000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3278
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3278 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of cis and trans isomers
• Empirical Formula (Hill Notation): C12H14BrCl2O4P

DETAILS

Sigma Aldrich - 45816

Legal Information
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