ethyl ({2-[bis(propan-2-yl)amino]ethyl}sulfanyl)(methyl)phosphinate

• ChemBase ID: 130178
• Molecular Formular: C11H26NO2PS
• Molecular Mass: 267.368401
• Monoisotopic Mass: 267.14218671
• SMILES: CCOP(=O)(C)SCCN(C(C)C)C(C)C
• Canonical SMILES: CCOP(=O)(SCCN(C(C)C)C(C)C)C
• InChI: InChI=1S/C11H26NO2PS/c1-7-14-15(6,13)16-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3
• InChIKey: JJIUCEJQJXNMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl ({2-[bis(propan-2-yl)amino]ethyl}sulfanyl)(methyl)phosphinate
• IUPAC Systematic name: Ethyl ({2-[bis(propan-2-yl)amino]ethyl}sulfanyl)(methyl)phosphinate
• IUPAC Traditional name: VX (nerve agent)
• Synonyms: VX; [2-(Diisopropylamino)ethyl]-O-ethyl methylphosphonothioate; Ethyl {[2-(diisopropylamino)ethyl]sulfanyl}(methyl)phosphinate; VX (nerve agent)

Database IDs

• CAS Number: 50782-69-9
• PubChem SID: 162224462
• PubChem CID: 39793
• CHEBI ID: 609247
• CHEMBL: 483105
• Chemspider ID: 36386
• MeSH Name: VX
• Wikipedia Title: VX_(nerve_agent)

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6132942
• LogD (pH = 7.4): -1.0318862
• Log P: 2.0122938
• Molar Refractivity: 73.8544 cm^3
• Polarizability: 29.601841 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -50°C
• Boiling Point: 298°C
• Flash Point: 159 °C
• Density: 1.0083 g cm^-3
• Vapor Pressure: 0.09 Pa
• Partition Coefficient: 2.047

Safety Information

• NFPA704:
  

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