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66778-08-3 molecular structure
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disodium dihydrate phenyl phosphate

ChemBase ID: 130643
Molecular Formular: C6H9Na2O6P
Molecular Mass: 254.085361
Monoisotopic Mass: 253.9932132
SMILES and InChIs

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

Cite this record

CBID:130643 http://www.chembase.cn/molecule-130643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
66778-08-3
EC Number
221-917-4
MDL Number
MFCD00149080
Beilstein Number
4167154
PubChem SID
24898870
162224921
PubChem CID
16219897

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16219897 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7889353  H Acceptors
H Donor LogD (pH = 5.5) -1.3649237 
LogD (pH = 7.4) -2.0936472  Log P 1.0158154 
Molar Refractivity 36.6684 cm3 Polarizability 15.079398 Å3
Polar Surface Area 72.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.1 g/mL, clear expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% expand Show data source
≥95.0% (NT) expand Show data source
Impurities
~15% water expand Show data source
<0.1% phenol(by weight) expand Show data source
Linear Formula
C6H5PO4Na2 · 2H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P7751 external link
包装
10, 100 g in poly bottle
Sigma Aldrich - 71900 external link
Other Notes
Substrate for the assay of nucleoside phosphotransferase, EC 2.7.1.771

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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