ammonium hydrogen (prop-2-en-1-yl)phosphonate

• ChemBase ID: 141387
• Molecular Formular: C3H10NO3P
• Molecular Mass: 139.090161
• Monoisotopic Mass: 139.03982982
• SMILES: C=CCP(=O)(O)[O-].[NH4+]
• Canonical SMILES: [O-]P(=O)(CC=C)O.[NH4+]
• InChI: InChI=1S/C3H7O3P.H3N/c1-2-3-7(4,5)6;/h2H,1,3H2,(H2,4,5,6);1H3
• InChIKey: BYBUJLDYYXBTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium hydrogen (prop-2-en-1-yl)phosphonate
• IUPAC Traditional name: ammonium hydrogen prop-2-en-1-ylphosphonate
• Synonyms: Allylphosphonic acid monoammonium salt; 烯丙基膦酸 单铵盐

Database IDs

• MDL Number: MFCD09265113
• PubChem SID: 162235621; 24885411
• PubChem CID: 16218329

CALCULATED PROPERTIES

• Acid pKa: 1.7438763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.741426
• LogD (pH = 7.4): -2.8142345
• Log P: -0.4498681
• Molar Refractivity: 25.3428 cm^3
• Polarizability: 10.224514 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-200 °C (subl.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C3H10NO3P

DETAILS

Sigma Aldrich - 678007

Packaging
500 mg in glass bottle