4-bromo-2,5-dichlorophenyl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 158321
• Molecular Formular: C10H12BrCl2O3PS
• Molecular Mass: 394.049241
• Monoisotopic Mass: 391.88051923
• SMILES: CCOP(=S)(OCC)Oc1cc(c(cc1Cl)Br)Cl
• Canonical SMILES: CCOP(=S)(Oc1cc(Cl)c(cc1Cl)Br)OCC
• InChI: InChI=1S/C10H12BrCl2O3PS/c1-3-14-17(18,15-4-2)16-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3
• InChIKey: KWGUFOITWDSNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dichlorophenyl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: bromophos ethyl
• Synonyms: Bromophos-ethyl; 乙基-溴硫磷

Database IDs

• CAS Number: 4824-78-6
• EC Number: 225-399-0
• MDL Number: MFCD00055262
• Beilstein Number: 2294153
• PubChem SID: 162252457
• PubChem CID: 20965

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.352064
• LogD (pH = 7.4): 5.352064
• Log P: 5.352064
• Molar Refractivity: 82.5969 cm^3
• Polarizability: 33.211094 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F
• Refractive Index: n20/D 1.565

Safety Information

• RTECS: TE7000000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-25-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C10H12BrCl2O3PS

DETAILS

Sigma Aldrich - 33399

Legal Information
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