[(methylamino)methyl]phosphonic acid

• ChemBase ID: 173281
• Molecular Formular: C2H8NO3P
• Molecular Mass: 125.063581
• Monoisotopic Mass: 125.02417975
• SMILES: N(CP(=O)(O)O)C
• Canonical SMILES: CNCP(=O)(O)O
• InChI: InChI=1S/C2H8NO3P/c1-3-2-7(4,5)6/h3H,2H2,1H3,(H2,4,5,6)
• InChIKey: HSMRCPIZVMDSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(methylamino)methyl]phosphonic acid
• IUPAC Traditional name: (methylamino)methylphosphonic acid
• Synonyms: N-Methylaminomethylphosphonic acid; P-[(Methylamino)methyl]phosphonic Acid; [(Methylamino)methyl]phosphonic Acid; NSC 244826; [(Methylamino)methyl] Phosphonic Acid

Database IDs

• CAS Number: 35404-71-8
• PubChem SID: 164229191
• PubChem CID: 99588

CALCULATED PROPERTIES

• Acid pKa: -0.60280424
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6335793
• LogD (pH = 7.4): -3.3299417
• Log P: -2.6102226
• Molar Refractivity: 25.2701 cm^3
• Polarizability: 10.322946 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267-269°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - M286950

An impurity of Glyphosate (G765000).

REFERENCES

• Gard, J. K., et al.: Xenobiotica, 27, 633 (1997)