disodium hydrate naphthalen-1-yl phosphate

• ChemBase ID: 295862
• Molecular Formular: C10H9Na2O5P
• Molecular Mass: 286.128761
• Monoisotopic Mass: 285.99829858
• SMILES: c1ccc2c(c1)cccc2OP(=O)([O-])[O-].O.[Na+].[Na+]
• Canonical SMILES: [O-]P(=O)(Oc1cccc2c1cccc2)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C10H9O4P.2Na.H2O/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10;;;/h1-7H,(H2,11,12,13);;;1H2/q;2*+1;/p-2
• InChIKey: RJJPCVOIUDUWLF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate naphthalen-1-yl phosphate
• IUPAC Traditional name: disodium hydrate naphthalen-1-yl phosphate
• Synonyms: Disodium 1-naphthyl phosphate hydrate; 1-Naphthyl phosphate disodium salt hydrate; 1-磷酸萘基酯二钠盐水合物

Database IDs

• CAS Number: 207569-06-0
• EC Number: 218-564-3
• MDL Number: MFCD00150614
• Beilstein Number: 4895811
• PubChem SID: 180681393
• PubChem CID: 24212014

CALCULATED PROPERTIES

• Acid pKa: 1.7687037
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3771822
• LogD (pH = 7.4): -1.1169077
• Log P: 2.0052922
• Molar Refractivity: 53.1186 cm^3
• Polarizability: 22.449516 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%

REFERENCES

• Substrate for phosphatases: Methods of Enzymatic Analysis, 3rd ed., H. U. Bergmeyer, Ed., Verlag Chemie, Weinheim (1984), vol. 4, p102.