(1-phosphonopropan-2-yl)phosphonic acid

• ChemBase ID: 303127
• Molecular Formular: C3H10O6P2
• Molecular Mass: 204.055422
• Monoisotopic Mass: 203.9952613
• SMILES: CC(CP(=O)(O)O)P(=O)(O)O
• Canonical SMILES: CC(P(=O)(O)O)CP(=O)(O)O
• InChI: InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)
• InChIKey: DZQCAOQMXPROIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phosphonopropan-2-yl)phosphonic acid
• IUPAC Traditional name: 1-phosphonopropan-2-ylphosphonic acid
• Synonyms: Propylenediphosphonic acid; 丙二膦酸

Database IDs

• CAS Number: 4671-82-3
• MDL Number: MFCD00050066

CALCULATED PROPERTIES

• Acid pKa: 1.4676431
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.787356
• LogD (pH = 7.4): -6.928099
• Log P: -2.2069738
• Molar Refractivity: 37.1772 cm^3
• Polarizability: 15.175959 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 178°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98+%