2-phosphonopropanoic acid

• ChemBase ID: 302251
• Molecular Formular: C3H7O5P
• Molecular Mass: 154.058441
• Monoisotopic Mass: 154.00310995
• SMILES: CC(C(=O)O)P(=O)(O)O
• Canonical SMILES: OC(=O)C(P(=O)(O)O)C
• InChI: InChI=1S/C3H7O5P/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)
• InChIKey: GUXRZQZCNOHHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phosphonopropanoic acid
• IUPAC Traditional name: 2-phosphonopropanoic acid
• Synonyms: 1-Carboxyethylphosphonic acid; 2-Phosphonopropionic acid; 2-膦酰基丙酸

Database IDs

• CAS Number: 5962-41-4
• MDL Number: MFCD00041415
• Beilstein Number: 1772834

CALCULATED PROPERTIES

• Acid pKa: 1.5880582
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.6221213
• LogD (pH = 7.4): -6.421961
• Log P: -1.0766295
• Molar Refractivity: 28.1279 cm^3
• Polarizability: 11.394461 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 98+%