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54708-14-4 molecular structure
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2-(2,6-dimethylphenyl)acetonitrile

ChemBase ID: 52405
Molecular Formular: C10H11N
Molecular Mass: 145.20104
Monoisotopic Mass: 145.08914936
SMILES and InChIs

SMILES:
c1(c(cccc1C)C)CC#N
Canonical SMILES:
N#CCc1c(C)cccc1C
InChI:
InChI=1S/C10H11N/c1-8-4-3-5-9(2)10(8)6-7-11/h3-5H,6H2,1-2H3
InChIKey:
ABOLDLVTFQCAHP-UHFFFAOYSA-N

Cite this record

CBID:52405 http://www.chembase.cn/molecule-52405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,6-dimethylphenyl)acetonitrile
IUPAC Traditional name
2-(2,6-dimethylphenyl)acetonitrile
Synonyms
2,6-Dimethylphenylacetonitrile
CAS Number
54708-14-4
MDL Number
MFCD00060300
PubChem SID
162057168
PubChem CID
4036941

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057041 external link Add to cart Please log in.
Data Source Data ID
PubChem 4036941 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.4616785  H Acceptors
H Donor LogD (pH = 5.5) 2.6957858 
LogD (pH = 7.4) 2.6957858  Log P 2.6957858 
Molar Refractivity 46.4273 cm3 Polarizability 17.400652 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
31-33°C expand Show data source
Boiling Point
104°C/1mm 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
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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