2-[nitroso(phosphonomethyl)amino]acetic acid

• ChemBase ID: 175502
• Molecular Formular: C3H7N2O6P
• Molecular Mass: 198.071241
• Monoisotopic Mass: 198.00417258
• SMILES: C(N(CC(=O)O)N=O)P(=O)(O)O
• Canonical SMILES: O=NN(CP(=O)(O)O)CC(=O)O
• InChI: InChI=1S/C3H7N2O6P/c6-3(7)1-5(4-8)2-12(9,10)11/h1-2H2,(H,6,7)(H2,9,10,11)
• InChIKey: BJYYBQPCMQGLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[nitroso(phosphonomethyl)amino]acetic acid
• IUPAC Traditional name: [nitroso(phosphonomethyl)amino]acetic acid
• Synonyms: N-Nitrosoglyphosate; 2-[Nitroso(phosphonomethyl)amino]acetic Acid; N-Nitroso-N-phosphonoglycine; N-Nitrosoglyphosate; Nitrosoglyphosate; N-Nitroso-N-(phosphonomethyl)glycine

Database IDs

• CAS Number: 56516-72-4
• PubChem SID: 164231412
• PubChem CID: 41910

CALCULATED PROPERTIES

• Acid pKa: 1.1920904
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.651057
• LogD (pH = 7.4): -7.2547793
• Log P: -2.4226298
• Molar Refractivity: 36.7118 cm^3
• Polarizability: 14.088397 Å^3
• Polar Surface Area: 127.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: >110°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• RTECS: MC0803000
• 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 - N545150

N-Nitroso-N-(phosphonomethyl)glycine is used as herbicide.

REFERENCES

• Khan, S.U., et al.: J. Agr. Food Chem., 27, 1398 (1979)
• Ambrus, A., et al.: Pure Appl. Chem., 75, 937 (1979)