diethyl (iodomethyl)phosphonate

• ChemBase ID: 295296
• Molecular Formular: C5H12IO3P
• Molecular Mass: 278.025211
• Monoisotopic Mass: 277.95687887
• SMILES: CCOP(=O)(CI)OCC
• Canonical SMILES: ICP(=O)(OCC)OCC
• InChI: InChI=1S/C5H12IO3P/c1-3-8-10(7,5-6)9-4-2/h3-5H2,1-2H3
• InChIKey: PNFHTBDRPOJJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (iodomethyl)phosphonate
• IUPAC Traditional name: diethyl iodomethylphosphonate
• Synonyms: Diethyl iodomethanephosphonate; Iodomethylphosphonic acid diethyl ester; Diethyl iodomethylphosphonate; 碘甲基磷酸二乙酯

Database IDs

• CAS Number: 10419-77-9
• EC Number: 233-895-3
• MDL Number: MFCD00041386
• Beilstein Number: 1812052
• PubChem SID: 180680827
• PubChem CID: 82616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8427866
• LogD (pH = 7.4): 1.8427866
• Log P: 1.8427866
• Molar Refractivity: 48.4338 cm^3
• Polarizability: 19.966503 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114°C/1mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.4995

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98+%