diethyl phosphonate

• ChemBase ID: 2524
• Molecular Formular: C4H11O3P
• Molecular Mass: 138.102101
• Monoisotopic Mass: 138.04458084
• SMILES: CCOP(=O)OCC
• Canonical SMILES: CCOP(=O)OCC
• InChI: InChI=1S/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3
• InChIKey: MJUJXFBTEFXVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl phosphonate
• IUPAC Traditional name: diethylphosphono group; @diethylphosphono group
• Synonyms: diethyl phosphonate; Diethyl phosphite; DIETHYL PHOSPHITE; Diethylphosphono Group; 亚磷酸二乙酯

Database IDs

• CAS Number: 762-04-9
• EC Number: 212-091-6
• MDL Number: MFCD00044573
• Beilstein Number: 605759
• PubChem SID: 46506603; 24859446; 160965974; 24862594; 24894335; 24859447
• PubChem CID: 6327654

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.691
• LogD (pH = 7.4): 0.691
• Log P: 0.691
• Molar Refractivity: 31.0339 cm^3
• Polarizability: 12.8627825 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.02
• LOG S: -0.34
• Solubility (Water): 6.38e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 64 - 68°C
• Boiling Point: 50-51 °C/2 mmHg(lit.); 50-51°C
• Flash Point: 179.6 °F; 180 °F; 82 °C; 90.5°C
• Density: 1.072 g/ml; 1.072 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.407; n20/D 1.407(lit.)
• Hydrophobicity(logP): -0.17

Safety Information

• Storage Condition: 2-8°C
• RTECS: TG7875000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-27-28.1-36/37/39; 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); ≥99.0% (GC); 94%; 95%; 95+%; 98%; 98-99%
• Grade: puriss.; purum; technical grade
• Linear Formula: (C2H5O)2P(O)H

DETAILS

MP Biomedicals - 02150901

Purity: 98-99%
Reagent for synthesis of simple peptides.
1 ml = approx. 1.07 g
NOT FOR EXPORT

DrugBank - DB02811

Drug information: experimental

Sigma Aldrich - D99234

Packaging
250 g in glass bottle

Sigma Aldrich - 365920

Packaging
1 L in glass bottle