tert-butylphosphonic acid

• ChemBase ID: 150903
• Molecular Formular: C4H11O3P
• Molecular Mass: 138.102101
• Monoisotopic Mass: 138.04458084
• SMILES: CC(C)(C)P(=O)(O)O
• Canonical SMILES: CC(P(=O)(O)O)(C)C
• InChI: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7)
• InChIKey: OGDSVONAYZTTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butylphosphonic acid
• IUPAC Traditional name: tert-butylphosphonic acid
• Synonyms: tert-Butylphosphonic acid; 叔丁基磷酸

Database IDs

• CAS Number: 4923-84-6
• MDL Number: MFCD00012296
• PubChem SID: 24858447; 162245063
• PubChem CID: 312546

CALCULATED PROPERTIES

• Acid pKa: 1.7146014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5051749
• LogD (pH = 7.4): -2.5803363
• Log P: -0.21260309
• Molar Refractivity: 31.355 cm^3
• Polarizability: 12.400071 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CP(O)(OH)2

DETAILS

Sigma Aldrich - 305677

Packaging
1, 5 g in glass bottle