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27472-21-5 molecular structure
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2-(3,4-diethoxyphenyl)acetonitrile

ChemBase ID: 9420
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
c1cc(c(cc1CC#N)OCC)OCC
Canonical SMILES:
CCOc1cc(CC#N)ccc1OCC
InChI:
InChI=1S/C12H15NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7H2,1-2H3
InChIKey:
OBDKFHFLERWBBI-UHFFFAOYSA-N

Cite this record

CBID:9420 http://www.chembase.cn/molecule-9420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-diethoxyphenyl)acetonitrile
IUPAC Traditional name
2-(3,4-diethoxyphenyl)acetonitrile
Synonyms
3,4-Diethoxyphenylacetonitrile
CAS Number
27472-21-5
MDL Number
MFCD00060715
PubChem SID
160972727
PubChem CID
520318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
005670 external link Add to cart Please log in.
Data Source Data ID
PubChem 520318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.898373  H Acceptors
H Donor LogD (pH = 5.5) 2.0672164 
LogD (pH = 7.4) 2.0672162  Log P 2.0672164 
Molar Refractivity 58.7685 cm3 Polarizability 22.566652 Å3
Polar Surface Area 42.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
33-35°C expand Show data source
Boiling Point
130°C/1mm expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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