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65039-18-1 molecular structure
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1-(dodecyloxy)-4-nitrobenzene

ChemBase ID: 110393
Molecular Formular: C18H29NO3
Molecular Mass: 307.42776
Monoisotopic Mass: 307.21474379
SMILES and InChIs

SMILES:
CCCCCCCCCCCCOc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
CCCCCCCCCCCCOc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3
InChIKey:
VZOAOBWVYOLSII-UHFFFAOYSA-N

Cite this record

CBID:110393 http://www.chembase.cn/molecule-110393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(dodecyloxy)-4-nitrobenzene
IUPAC Traditional name
1-(dodecyloxy)-4-nitrobenzene
Synonyms
p-DODECYLOXYNITROBENZENE
CAS Number
65039-18-1
PubChem SID
162095952
PubChem CID
144094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05214837 external link Add to cart Please log in.
Data Source Data ID
PubChem 144094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.6360073  LogD (pH = 7.4) 6.6360073 
Log P 6.6360073  Molar Refractivity 90.5275 cm3
Polarizability 34.956287 Å3 Polar Surface Area 55.05 Å2
Rotatable Bonds 13  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 - 05214837 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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