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102703-33-3 molecular structure
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1-(hexadecyloxy)-4-nitrobenzene

ChemBase ID: 110615
Molecular Formular: C22H37NO3
Molecular Mass: 363.53408
Monoisotopic Mass: 363.27734405
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCOc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
CCCCCCCCCCCCCCCCOc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-18-16-21(17-19-22)23(24)25/h16-19H,2-15,20H2,1H3
InChIKey:
HOBVESXNPYPANG-UHFFFAOYSA-N

Cite this record

CBID:110615 http://www.chembase.cn/molecule-110615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(hexadecyloxy)-4-nitrobenzene
IUPAC Traditional name
1-(hexadecyloxy)-4-nitrobenzene
Synonyms
p-HEXADECYLOXYNITROBENZENE
CAS Number
102703-33-3
PubChem SID
162096462
PubChem CID
517801

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215724 external link Add to cart Please log in.
Data Source Data ID
PubChem 517801 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.414282  LogD (pH = 7.4) 8.414282 
Log P 8.414282  Molar Refractivity 108.931496 cm3
Polarizability 42.328518 Å3 Polar Surface Area 55.05 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215724 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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