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40862-12-2 molecular structure
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methyl 1-cyanocyclopentane-1-carboxylate

ChemBase ID: 43126
Molecular Formular: C8H11NO2
Molecular Mass: 153.17844
Monoisotopic Mass: 153.0789786
SMILES and InChIs

SMILES:
C1(C(=O)OC)(C#N)CCCC1
Canonical SMILES:
COC(=O)C1(CCCC1)C#N
InChI:
InChI=1S/C8H11NO2/c1-11-7(10)8(6-9)4-2-3-5-8/h2-5H2,1H3
InChIKey:
HMAJNDDGAHBMQO-UHFFFAOYSA-N

Cite this record

CBID:43126 http://www.chembase.cn/molecule-43126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-cyanocyclopentane-1-carboxylate
IUPAC Traditional name
methyl 1-cyanocyclopentane-1-carboxylate
Synonyms
Cyclopentanecarboxylic acid, 1-cyano-, methyl ester (9CI)
Methyl 1-cyanocyclopentanecarboxylate
CAS Number
40862-12-2
MDL Number
MFCD09972231
PubChem SID
162047889
PubChem CID
22736532

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3971376  LogD (pH = 7.4) 1.3971376 
Log P 1.3971376  Molar Refractivity 39.2115 cm3
Polarizability 15.379294 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
80 °C @ 0.7 torr expand Show data source
80°C@0.7mm expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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