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77350-57-3 molecular structure
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{4-[(4-nitrophenyl)methoxy]phenyl}methanol

ChemBase ID: 79392
Molecular Formular: C14H13NO4
Molecular Mass: 259.25732
Monoisotopic Mass: 259.0844579
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1)COc1ccc(cc1)CO)[O-]
Canonical SMILES:
OCc1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C14H13NO4/c16-9-11-3-7-14(8-4-11)19-10-12-1-5-13(6-2-12)15(17)18/h1-8,16H,9-10H2
InChIKey:
KOWPGVRQGGSKNI-UHFFFAOYSA-N

Cite this record

CBID:79392 http://www.chembase.cn/molecule-79392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(4-nitrophenyl)methoxy]phenyl}methanol
IUPAC Traditional name
{4-[(4-nitrophenyl)methoxy]phenyl}methanol
Synonyms
{4-[(4-nitrobenzyl)oxy]phenyl}methanol
CAS Number
77350-57-3
MDL Number
MFCD00031312
PubChem SID
162044155
PubChem CID
2775042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.0197  H Acceptors
H Donor LogD (pH = 5.5) 2.712682 
LogD (pH = 7.4) 2.712682  Log P 2.712682 
Molar Refractivity 71.2744 cm3 Polarizability 26.759272 Å3
Polar Surface Area 75.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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