dibutyl methylphosphonate

• ChemBase ID: 74890
• Molecular Formular: C9H21O3P
• Molecular Mass: 208.235001
• Monoisotopic Mass: 208.12283116
• SMILES: P(=O)(OCCCC)(OCCCC)C
• Canonical SMILES: CCCCOP(=O)(OCCCC)C
• InChI: InChI=1S/C9H21O3P/c1-4-6-8-11-13(3,10)12-9-7-5-2/h4-9H2,1-3H3
• InChIKey: NPNBLTJGRBYCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl methylphosphonate
• IUPAC Traditional name: dibutyl methylphosphonate
• Synonyms: Dibutylmethylphosphonate; Di-n-butyl methylphosphonate; 甲基膦酸二正丁酯

Database IDs

• CAS Number: 2404-73-1
• MDL Number: MFCD00015242
• PubChem SID: 162039808
• PubChem CID: 16994

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4143016
• LogD (pH = 7.4): 2.4143016
• Log P: 2.4143016
• Molar Refractivity: 53.8898 cm^3
• Polarizability: 21.993029 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 7-26-33-37-43-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A