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14611-44-0 molecular structure
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2-(2,3,5,6-tetramethylphenyl)acetonitrile

ChemBase ID: 8085
Molecular Formular: C12H15N
Molecular Mass: 173.2542
Monoisotopic Mass: 173.12044949
SMILES and InChIs

SMILES:
c1(cc(c(c(c1C)CC#N)C)C)C
Canonical SMILES:
N#CCc1c(C)c(C)cc(c1C)C
InChI:
InChI=1S/C12H15N/c1-8-7-9(2)11(4)12(5-6-13)10(8)3/h7H,5H2,1-4H3
InChIKey:
RGNMZRMZCWNPPU-UHFFFAOYSA-N

Cite this record

CBID:8085 http://www.chembase.cn/molecule-8085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,3,5,6-tetramethylphenyl)acetonitrile
IUPAC Traditional name
2-(2,3,5,6-tetramethylphenyl)acetonitrile
Synonyms
2,3,5,6-Tetramethylphenylacetonitrile
CAS Number
14611-44-0
MDL Number
MFCD00060297
PubChem SID
160971392
PubChem CID
2760600

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
003514 external link Add to cart Please log in.
Data Source Data ID
PubChem 2760600 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.804458  H Acceptors
H Donor LogD (pH = 5.5) 3.7226286 
LogD (pH = 7.4) 3.7226286  Log P 3.7226286 
Molar Refractivity 56.5097 cm3 Polarizability 20.931961 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
83-85°C 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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