[(3,3-dimethylbutan-2-yl)oxy](methyl)phosphinoyl fluoride

• ChemBase ID: 129580
• Molecular Formular: C7H16FO2P
• Molecular Mass: 182.1729042
• Monoisotopic Mass: 182.0871946
• SMILES: FP(=O)(OC(C)C(C)(C)C)C
• Canonical SMILES: CC(C(C)(C)C)OP(=O)(F)C
• InChI: InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3
• InChIKey: GRXKLBBBQUKJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,3-dimethylbutan-2-yl)oxy](methyl)phosphinoyl fluoride
• IUPAC Traditional name: (3,3-dimethylbutan-2-yl)oxy(methyl)phosphinoyl fluoride
• Synonyms: GD; Phosphonofluoridic acid, methyl-, 1, 2, 2-trimethylpropyl ester; 2-(Fluoromethylphosphoryl)oxy-3,3-dimethylbutane; Pinacolyl methylphosphonofluoridate; 1,2,2-Trimethylpropyl methylphosphonofluoridate; Methylpinacolyloxyfluorophosphine oxide; Pinacolyloxymethylphosphonyl fluoride; Pinacolyl methanefluorophosphonate; Methylfluoropinacolylphosphonate; Fluoromethylpinacolyloxyphosphine oxide; Methylpinacolyloxyphosphonyl fluoride; Pinacolyl methylfluorophosphonate; 1,2,2-Trimethylpropoxyfluoromethylphosphine oxide; Soman

Database IDs

• PubChem SID: 162223870
• PubChem CID: 7305
• CHEMBL: 15910
• Chemspider ID: 7032
• Wikipedia Title: Soman

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0755413
• LogD (pH = 7.4): 2.0755413
• Log P: 2.0755413
• Molar Refractivity: 43.1581 cm^3
• Polarizability: 17.394943 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Moderate in water
• Apperance: When pure, colorless liquid with fruity odor. With impurities, amber or dark brown, with oil of camphor odor
• Melting Point: -42°C
• Boiling Point: 198°C
• Density: 1.022 g/cm3
• Vapor Pressure: 0.40 mmHg (53 Pa)

Safety Information

• Main Hazard: Toxic
• NFPA704:
  

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