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74144-43-7 molecular structure
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[(6-benzoylnaphthalen-2-yl)oxy]phosphonic acid sodium

ChemBase ID: 102266
Molecular Formular: C17H13NaO5P
Molecular Mass: 351.245651
Monoisotopic Mass: 351.03982943
SMILES and InChIs

SMILES:
[Na].OP(=O)(O)Oc1cc2ccc(cc2cc1)C(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccc2c(c1)ccc(c2)OP(=O)(O)O)c1ccccc1.[Na]
InChI:
InChI=1S/C17H13O5P.Na/c18-17(12-4-2-1-3-5-12)15-7-6-14-11-16(22-23(19,20)21)9-8-13(14)10-15;/h1-11H,(H2,19,20,21);
InChIKey:
XXCDSTRKMTZZOQ-UHFFFAOYSA-N

Cite this record

CBID:102266 http://www.chembase.cn/molecule-102266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(6-benzoylnaphthalen-2-yl)oxy]phosphonic acid sodium
IUPAC Traditional name
(6-benzoylnaphthalen-2-yl)oxyphosphonic acid potassium
Synonyms
6-BENZOYL-2-NAPHTHYL PHOSPHATE DISODIUM SALT
CAS Number
74144-43-7
PubChem SID
162089585
PubChem CID
44134568

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100893 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7864943  H Acceptors
H Donor LogD (pH = 5.5) 1.0837108 
LogD (pH = 7.4) 0.3538678  Log P 3.4646451 
Molar Refractivity 85.9375 cm3 Polarizability 34.301323 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100893 external link
Disodium Salt
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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