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74205-51-9 molecular structure
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2-(2-ethoxyphenyl)acetonitrile

ChemBase ID: 8336
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
c1cc(c(cc1)CC#N)OCC
Canonical SMILES:
N#CCc1ccccc1OCC
InChI:
InChI=1S/C10H11NO/c1-2-12-10-6-4-3-5-9(10)7-8-11/h3-6H,2,7H2,1H3
InChIKey:
XXLCVIZGVFWXFL-UHFFFAOYSA-N

Cite this record

CBID:8336 http://www.chembase.cn/molecule-8336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-ethoxyphenyl)acetonitrile
IUPAC Traditional name
2-(2-ethoxyphenyl)acetonitrile
Synonyms
2-Ethoxyphenylacetonitrile
CAS Number
74205-51-9
MDL Number
MFCD00016390
PubChem SID
160971643
PubChem CID
144632

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
003897 external link Add to cart Please log in.
Data Source Data ID
PubChem 144632 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.736882  H Acceptors
H Donor LogD (pH = 5.5) 1.8680797 
LogD (pH = 7.4) 1.8680794  Log P 1.8680797 
Molar Refractivity 47.5567 cm3 Polarizability 18.208641 Å3
Polar Surface Area 33.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
32-34°C 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
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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