[(diaminophosphoryl)oxy]benzene

• ChemBase ID: 75025
• Molecular Formular: C6H9N2O2P
• Molecular Mass: 172.121621
• Monoisotopic Mass: 172.04016417
• SMILES: P(=O)(Oc1ccccc1)(N)N
• Canonical SMILES: NP(=O)(Oc1ccccc1)N
• InChI: InChI=1S/C6H9N2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H4,7,8,9)
• InChIKey: AYRRNFHDJUXLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(diaminophosphoryl)oxy]benzene
• IUPAC Traditional name: [(diaminophosphoryl)oxy]benzene
• Synonyms: Phenylphosphorodiamidate; Phenyl phosphorodiamidate; 二氨基磷酸苯酯

Database IDs

• CAS Number: 7450-69-3
• EC Number: 231-218-6
• MDL Number: MFCD00014767
• Beilstein Number: 608629
• PubChem SID: 162039943
• PubChem CID: 81954

CALCULATED PROPERTIES

• Acid pKa: 11.964501
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.13393667
• LogD (pH = 7.4): -0.13394703
• Log P: -0.13393654
• Molar Refractivity: 41.9826 cm^3
• Polarizability: 16.971853 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-185°C

Safety Information

• Storage Warning: Air & Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 98+%

REFERENCES

• Reagent for conversion of tautomeric keto-hydroxy groups (e.g. in N-heterocycles) directly to amino groups.