4-bromo-2,5-dichlorophenyl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 158280
• Molecular Formular: C8H8BrCl2O3PS
• Molecular Mass: 365.996081
• Monoisotopic Mass: 363.84921911
• SMILES: COP(=S)(OC)Oc1cc(c(cc1Cl)Br)Cl
• Canonical SMILES: COP(=S)(Oc1cc(Cl)c(cc1Cl)Br)OC
• InChI: InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3
• InChIKey: NYQDCVLCJXRDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dichlorophenyl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: nexion
• Synonyms: Bromophos-methyl; 甲基-溴硫磷

Database IDs

• CAS Number: 2104-96-3
• EC Number: 218-277-3
• MDL Number: MFCD00055261
• Beilstein Number: 1988276
• PubChem SID: 162252416
• PubChem CID: 16422

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.638448
• LogD (pH = 7.4): 4.638448
• Log P: 4.638448
• Molar Refractivity: 73.0997 cm^3
• Polarizability: 29.599504 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56 °C
• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: TE7175000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 46-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C8H8BrCl2O3PS

DETAILS

Sigma Aldrich - 33400

Legal Information
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