bis(2-methylpropyl) methylphosphonate

• ChemBase ID: 303812
• Molecular Formular: C9H21O3P
• Molecular Mass: 208.235001
• Monoisotopic Mass: 208.12283116
• SMILES: CC(C)COP(=O)(C)OCC(C)C
• Canonical SMILES: CC(COP(=O)(OCC(C)C)C)C
• InChI: InChI=1S/C9H21O3P/c1-8(2)6-11-13(5,10)12-7-9(3)4/h8-9H,6-7H2,1-5H3
• InChIKey: IGNFYWATZHBYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-methylpropyl) methylphosphonate
• IUPAC Traditional name: bis(2-methylpropyl) methylphosphonate
• Synonyms: Methylphosphonic acid diisobutyl ester; Diisobutyl methylphosphonate; 甲基磷酸二异丁酯

Database IDs

• CAS Number: 7242-56-0
• MDL Number: MFCD00015638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3356245
• LogD (pH = 7.4): 2.3356245
• Log P: 2.3356245
• Molar Refractivity: 53.631 cm^3
• Polarizability: 21.993029 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%