dibutyl phosphonate

• ChemBase ID: 149048
• Molecular Formular: C8H19O3P
• Molecular Mass: 194.208421
• Monoisotopic Mass: 194.1071811
• SMILES: CCCCOP(=O)OCCCC
• Canonical SMILES: CCCCOP(=O)OCCCC
• InChI: InChI=1S/C8H19O3P/c1-3-5-7-10-12(9)11-8-6-4-2/h12H,3-8H2,1-2H3
• InChIKey: NFJPGAKRJKLOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl phosphonate
• IUPAC Traditional name: dibutyl phosphite
• Synonyms: Dibutyl phosphite; 亚磷酸二丁酯

Database IDs

• CAS Number: 1809-19-4
• EC Number: 217-316-1
• MDL Number: MFCD00066633
• Beilstein Number: 1099706
• PubChem SID: 162243217; 24847687
• PubChem CID: 6327349

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4208
• LogD (pH = 7.4): 2.4208
• Log P: 2.4208
• Molar Refractivity: 49.2839 cm^3
• Polarizability: 20.16064 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-119 °C/11 mmHg(lit.)
• Flash Point: 118 °C; 244 °F; 244.4 °F
• Density: 0.995 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.423(lit.); n20/D 1.424
• Vapor Pressure: <0.1 mmHg ( 20 °C)

Safety Information

• RTECS: HS6475000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21-37/38-40-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H315-H318-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: ≥95% (GC); 96%
• Grade: technical
• Impurities: ≤1% butanol
• Linear Formula: (CH3CH2CH2CH2O)2P(O)H

DETAILS

Sigma Aldrich - 125938

Other Notes
Contains tributyl phosphate
Packaging
100, 500 mL in glass bottle