disodium dihydrate phenyl phosphate

• ChemBase ID: 130643
• Molecular Formular: C6H9Na2O6P
• Molecular Mass: 254.085361
• Monoisotopic Mass: 253.9932132
• SMILES: c1ccc(cc1)OP(=O)([O-])[O-].O.O.[Na+].[Na+]
• Canonical SMILES: [O-]P(=O)(Oc1ccccc1)[O-].O.O.[Na+].[Na+]
• InChI: InChI=1S/C6H7O4P.2Na.2H2O/c7-11(8,9)10-6-4-2-1-3-5-6;;;;/h1-5H,(H2,7,8,9);;;2*1H2/q;2*+1;;/p-2
• InChIKey: JAMYCGIOWIBSRT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium dihydrate phenyl phosphate
• IUPAC Traditional name: disodium dihydrate phenyl phosphate
• Synonyms: Sodium phenyl phosphate dibasic dihydrate; Disodium phenyl phosphate dihydrate; Phenyl phosphate disodium salt; 磷酸苯酯 二钠盐; 苯基磷酸二钠盐 二水合物; 磷酸苯基二钠 二元 二水合物

Database IDs

• CAS Number: 66778-08-3
• EC Number: 221-917-4
• MDL Number: MFCD00149080
• Beilstein Number: 4167154
• PubChem SID: 162224921; 24898870
• PubChem CID: 16219897

CALCULATED PROPERTIES

• Acid pKa: 1.7889353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3649237
• LogD (pH = 7.4): -2.0936472
• Log P: 1.0158154
• Molar Refractivity: 36.6684 cm^3
• Polarizability: 15.079398 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; ≥95.0% (NT)
• Impurities: ~15% water; <0.1% phenol(by weight)
• Linear Formula: C6H5PO4Na2 · 2H2O

DETAILS

Sigma Aldrich - P7751

包装
10, 100 g in poly bottle

Sigma Aldrich - 71900

Other Notes
Substrate for the assay of nucleoside phosphotransferase, EC 2.7.1.771