diethyl octylphosphonate

• ChemBase ID: 302547
• Molecular Formular: C12H27O3P
• Molecular Mass: 250.314741
• Monoisotopic Mass: 250.16978135
• SMILES: CCCCCCCCP(=O)(OCC)OCC
• Canonical SMILES: CCCCCCCCP(=O)(OCC)OCC
• InChI: InChI=1S/C12H27O3P/c1-4-7-8-9-10-11-12-16(13,14-5-2)15-6-3/h4-12H2,1-3H3
• InChIKey: MVDVRXOWIPONFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl octylphosphonate
• IUPAC Traditional name: diethyl octylphosphonate
• Synonyms: Diethyl 1-octanephosphonate; 1-Octylphosphonic acid diethyl ester; Diethyl 1-octylphosphonate; 1-辛基膦酸二乙酯

Database IDs

• CAS Number: 1068-07-1
• EC Number: 213-941-9
• MDL Number: MFCD00015659
• Beilstein Number: 1778018

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5580409
• LogD (pH = 7.4): 3.5580409
• Log P: 3.5580409
• Molar Refractivity: 68.0412 cm^3
• Polarizability: 27.500383 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-89°C/0.1mm
• Density: 0.953
• Refractive Index: 1.4340

Safety Information

• 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: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98+%