diethoxyphosphinoyl isocyanate

• ChemBase ID: 59391
• Molecular Formular: C5H10NO4P
• Molecular Mass: 179.110961
• Monoisotopic Mass: 179.03474444
• SMILES: O(P(=O)(N=C=O)OCC)CC
• Canonical SMILES: CCOP(=O)(N=C=O)OCC
• InChI: InChI=1S/C5H10NO4P/c1-3-9-11(8,6-5-7)10-4-2/h3-4H2,1-2H3
• InChIKey: BSCBJDQIQBYMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethoxyphosphinoyl isocyanate
• IUPAC Traditional name: diethoxyphosphinoyl isocyanate
• Synonyms: Diethyl phosphorisocyanatidate; Diethoxyphosphinyl isocyanate; Diethyl isocyanatidophosphate; Diethyl isocyanatophosphate; 二乙氧基异氰酸膦酯

Database IDs

• CAS Number: 20039-33-2
• MDL Number: MFCD00075544
• PubChem SID: 24863042; 162064154
• PubChem CID: 580184

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1750553
• LogD (pH = 7.4): 0.1750553
• Log P: 0.1750553
• Molar Refractivity: 37.9906 cm^3
• Polarizability: 15.334225 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-87 °C/10 mmHg(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 1.165 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.416(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: TD1250000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3080
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-23-26-28-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3080 6.1/PG 2

Product Information

• Linear Formula: (C2H5O)2P(O)NCO

DETAILS

Sigma Aldrich - 369780

Packaging
5 g in glass bottle