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

• ChemBase ID: 158027
• Molecular Formular: C10H10BrCl2O4P
• Molecular Mass: 375.967761
• Monoisotopic Mass: 373.88771279
• SMILES: COP(=O)(OC)O/C(=C/Br)/c1ccc(cc1Cl)Cl
• Canonical SMILES: Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC
• InChI: InChI=1S/C10H10BrCl2O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3
• InChIKey: LOOAGTDYKNUDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,4-dichlorophenyl)ethenyl dimethyl phosphate
• IUPAC Traditional name: 2-bromo-1-(2,4-dichlorophenyl)ethenyl dimethyl phosphate
• Synonyms: Bromfenvinphos-methyl; 甲基溴苯烯磷

Database IDs

• CAS Number: 13104-21-7
• MDL Number: MFCD01311810
• Beilstein Number: 6066591
• PubChem SID: 24869435; 162252163
• PubChem CID: 6107844

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7484522
• LogD (pH = 7.4): 3.7484522
• Log P: 3.7484522
• Molar Refractivity: 74.7033 cm^3
• Polarizability: 29.732151 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TB8460000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H10BrCl2O4P

DETAILS

Sigma Aldrich - 45815

Legal Information
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