methyl(propan-2-yloxy)phosphinic acid

• ChemBase ID: 78039
• Molecular Formular: C4H11O3P
• Molecular Mass: 138.102101
• Monoisotopic Mass: 138.04458084
• SMILES: P(=O)(OC(C)C)(C)O
• Canonical SMILES: CC(OP(=O)(O)C)C
• InChI: InChI=1S/C4H11O3P/c1-4(2)7-8(3,5)6/h4H,1-3H3,(H,5,6)
• InChIKey: GHZKGHQGPXBWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(propan-2-yloxy)phosphinic acid
• IUPAC Traditional name: isopropyl methylphosphonate
• Synonyms: Prop-2-yl hydrogen methylphosphonate; Isopropyl methylphosphonate

Database IDs

• CAS Number: 133415-68-6
• PubChem SID: 162042873
• PubChem CID: 15778

CALCULATED PROPERTIES

• Acid pKa: 1.9649235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1804428
• LogD (pH = 7.4): -2.2048852
• Log P: 0.100615785
• Molar Refractivity: 30.8277 cm^3
• Polarizability: 12.630367 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Toxic