[(3,3-dimethylbutan-2-yl)oxy](methyl)phosphinic acid

• ChemBase ID: 148666
• Molecular Formular: C7H17O3P
• Molecular Mass: 180.181841
• Monoisotopic Mass: 180.09153103
• SMILES: CC(C(C)(C)C)OP(=O)(C)O
• Canonical SMILES: CC(C(C)(C)C)OP(=O)(O)C
• InChI: InChI=1S/C7H17O3P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3,(H,8,9)
• InChIKey: BLALDUPQYCGKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,3-dimethylbutan-2-yl)oxy](methyl)phosphinic acid
• IUPAC Traditional name: (3,3-dimethylbutan-2-yl)oxy(methyl)phosphinic acid
• Synonyms: Pinacolyl methylphosphonate; 甲基磷酸片呐酯

Database IDs

• CAS Number: 616-52-4
• MDL Number: MFCD00192402
• PubChem SID: 162242841; 24864102
• PubChem CID: 12026

CALCULATED PROPERTIES

• Acid pKa: 2.0587494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8664157
• LogD (pH = 7.4): -0.8965451
• Log P: 1.4088787
• Molar Refractivity: 44.2214 cm^3
• Polarizability: 18.089252 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-106 °C/8 mmHg(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 1.032 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Linear Formula: CH3P(O)(OH)OCH(CH3)C(CH3)3

DETAILS

Sigma Aldrich - 386588

Packaging
1, 5 g in glass bottle