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14390-40-0 molecular structure
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bis[(4-nitrophenyl)methoxy]phosphinic acid

ChemBase ID: 162370
Molecular Formular: C14H13N2O8P
Molecular Mass: 368.235381
Monoisotopic Mass: 368.04095202
SMILES and InChIs

SMILES:
P(=O)(OCc1ccc(cc1)[N+](=O)[O-])(OCc1ccc(cc1)[N+](=O)[O-])O
Canonical SMILES:
OP(=O)(OCc1ccc(cc1)[N+](=O)[O-])OCc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C14H13N2O8P/c17-15(18)13-5-1-11(2-6-13)9-23-25(21,22)24-10-12-3-7-14(8-4-12)16(19)20/h1-8H,9-10H2,(H,21,22)
InChIKey:
JSPSCIMSQMTXFU-UHFFFAOYSA-N

Cite this record

CBID:162370 http://www.chembase.cn/molecule-162370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis[(4-nitrophenyl)methoxy]phosphinic acid
IUPAC Traditional name
bis(4-nitrophenyl)methoxyphosphinic acid
Synonyms
4-Nitro-benzenemethanol Hydrogen Phosphate
p-Nitro-benzyl Alcohol Hydrogen Phosphate
NSC 401700
Bis(p-nitrobenzyl) Phosphate
CAS Number
14390-40-0
PubChem SID
162256505
PubChem CID
344658

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B504070 external link Add to cart
PubChem 344658 external link
Data Source Data ID Price
TRC
B504070 external link Add to cart Please log in.
Data Source Data ID
PubChem 344658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8510655  H Acceptors
H Donor LogD (pH = 5.5) 0.7108254 
LogD (pH = 7.4) 0.688624  Log P 3.0647323 
Molar Refractivity 87.4911 cm3 Polarizability 32.702396 Å3
Polar Surface Area 147.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B504070 external link
Phosphorylating reagent

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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