bis(3,3-dimethylbutan-2-yl) methylphosphonate

• ChemBase ID: 303810
• Molecular Formular: C13H29O3P
• Molecular Mass: 264.341321
• Monoisotopic Mass: 264.18543142
• SMILES: CC(C(C)(C)C)OP(=O)(C)OC(C)C(C)(C)C
• Canonical SMILES: CC(C(C)(C)C)OP(=O)(OC(C(C)(C)C)C)C
• InChI: InChI=1S/C13H29O3P/c1-10(12(3,4)5)15-17(9,14)16-11(2)13(6,7)8/h10-11H,1-9H3
• InChIKey: XSQAITMTGIQAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3,3-dimethylbutan-2-yl) methylphosphonate
• IUPAC Traditional name: bis(3,3-dimethylbutan-2-yl) methylphosphonate
• Synonyms: Methylphosphonic acid bis(3,3-dimethyl-2-butyl) ester; Dipinacolyl methylphosphonate; 甲基磷酸二频哪醇酯

Database IDs

• CAS Number: 7040-58-6
• MDL Number: MFCD00440711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.02492
• LogD (pH = 7.4): 4.02492
• Log P: 4.02492
• Molar Refractivity: 71.2648 cm^3
• Polarizability: 29.338634 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid, Packaged under argon
• Boiling Point: 75°C/0.8mm

Safety Information

• Storage Warning: Air & Moisture Sensitive
• 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%