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120511-72-0 molecular structure
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2-[3-(1-cyano-1-methylethyl)-5-methylphenyl]-2-methylpropanenitrile

ChemBase ID: 178463
Molecular Formular: C15H18N2
Molecular Mass: 226.31682
Monoisotopic Mass: 226.14699859
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C(C)(C)C#N)C(C)(C)C#N)C
Canonical SMILES:
N#CC(c1cc(C)cc(c1)C(C#N)(C)C)(C)C
InChI:
InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3
InChIKey:
SJECEXNMZXMXNE-UHFFFAOYSA-N

Cite this record

CBID:178463 http://www.chembase.cn/molecule-178463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(1-cyano-1-methylethyl)-5-methylphenyl]-2-methylpropanenitrile
IUPAC Traditional name
2-[3-(1-cyano-1-methylethyl)-5-methylphenyl]-2-methylpropanenitrile
Synonyms
2,2'-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile)
α1,α1,α3,α3,5-Pentamethyl-1,3-benzenediacetonitrile
2,2'-(5-Methyl-1,3-phenylene)di(2-methylpropionitrile)
2-[3-(Cyanodimethylmethyl)-5-methylphenyl]-2-methylpropionitrile
3,5-Bis(2-cyano-2-methylethyl)toluene
3,5-Bis(2-cyanoprop-2-yl)toluene
α,α,α',α'-Tetramethyl-5-methyl-1,3-benzenediacetonitrile
CAS Number
120511-72-0
PubChem SID
164234373
PubChem CID
16005484

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16005484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0760627  LogD (pH = 7.4) 4.0760627 
Log P 4.0760627  Molar Refractivity 69.824 cm3
Polarizability 26.513838 Å3 Polar Surface Area 47.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Solid expand Show data source
Melting Point
127-130°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T303615 external link
An intermediate in the synthesis of Anastrozole (A637425), an aromatase inhibitor. Used as an antineoplastic.

REFERENCES

REFERENCES

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  • • Jackson, T., et al.: Org. Biomolec. Chem., 5, 3368 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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