1,2-dibromo-2,2-dichloroethyl dimethyl phosphate

• ChemBase ID: 157759
• Molecular Formular: C4H7Br2Cl2O4P
• Molecular Mass: 380.783741
• Monoisotopic Mass: 377.78257469
• SMILES: COP(=O)(OC)OC(C(Cl)(Cl)Br)Br
• Canonical SMILES: COP(=O)(OC(C(Br)(Cl)Cl)Br)OC
• InChI: InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3
• InChIKey: BUYMVQAILCEWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-2,2-dichloroethyl dimethyl phosphate
• IUPAC Traditional name: naled
• Synonyms: (1,2-Dibromo-2,2-dichloroethyl) dimethyl phosphate; Bromchlophos; Naled; Dibrom®; Phosphoric Acid 1,2-Dibromo-2,2-dichloroethyl Dimethyl Ester; 1,2-Dibromo-2,2-dichloroethyl Dimethyl Phosphate; Bromex; Dibrom; ENT 24988; Trumpet; Naled; (1,2-二溴-2,2-二氯乙基)磷酸二甲酯; 乃力松; 二溴磷

Database IDs

• CAS Number: 300-76-5
• EC Number: 206-098-3
• MDL Number: MFCD00053227
• Beilstein Number: 2049930
• PubChem SID: 24899250; 24868564; 162251896
• PubChem CID: 4420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.65178
• LogD (pH = 7.4): 2.65178
• Log P: 2.65178
• Molar Refractivity: 58.2459 cm^3
• Polarizability: 23.810436 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colorless Liquid

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• RTECS: TB9450000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-36/38-50
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C4H7Br2Cl2O4P

DETAILS

Sigma Aldrich - 45429

Legal Information
Dibrom is a registered trademark of AMVAC Chemical Corporation
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - PS605

Legal Information
Dibrom is a registered trademark of AMVAC Chemical Corporation

Toronto Research Chemicals - N245300

A cholinesterase inhibitor. Insecticide; acaricide.

REFERENCES

• Gaines, T.B., et al.: Toxicol. Appl. Pharmacol., 14, 515 (1969)