2-phosphonobutanoic acid

• ChemBase ID: 302267
• Molecular Formular: C4H9O5P
• Molecular Mass: 168.085021
• Monoisotopic Mass: 168.01876002
• SMILES: CCC(C(=O)O)P(=O)(O)O
• Canonical SMILES: CCC(P(=O)(O)O)C(=O)O
• InChI: InChI=1S/C4H9O5P/c1-2-3(4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)
• InChIKey: PWSXRGRLZKVHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phosphonobutanoic acid
• IUPAC Traditional name: 2-phosphonobutanoic acid
• Synonyms: 2-Phosphonobutyric acid; 2-膦酰基丁酸

Database IDs

• CAS Number: 4378-40-9
• MDL Number: MFCD00041416

CALCULATED PROPERTIES

• Acid pKa: 1.5839766
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.023917
• LogD (pH = 7.4): -5.844196
• Log P: -0.5834206
• Molar Refractivity: 32.6519 cm^3
• Polarizability: 13.164197 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127°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: 97%