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71172-36-6 molecular structure
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undecanedinitrile

ChemBase ID: 107183
Molecular Formular: C11H18N2
Molecular Mass: 178.27402
Monoisotopic Mass: 178.14699859
SMILES and InChIs

SMILES:
N#CCCCCCCCCCC#N
Canonical SMILES:
N#CCCCCCCCCCC#N
InChI:
InChI=1S/C11H18N2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-9H2
InChIKey:
ISIQQQYKUPBYSL-UHFFFAOYSA-N

Cite this record

CBID:107183 http://www.chembase.cn/molecule-107183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
undecanedinitrile
IUPAC Traditional name
undecanedinitrile
Synonyms
1,9-DICYANONONANE
CAS Number
71172-36-6
PubChem SID
162093502
PubChem CID
247906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05202856 external link Add to cart Please log in.
Data Source Data ID
PubChem 247906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8293955  LogD (pH = 7.4) 2.8293955 
Log P 2.8293955  Molar Refractivity 53.7026 cm3
Polarizability 20.674288 Å3 Polar Surface Area 47.58 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

MP Biomedicals MP Biomedicals
MP Biomedicals - 05202856 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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