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120511-74-2 molecular structure
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2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile

ChemBase ID: 173353
Molecular Formular: C11H10N2
Molecular Mass: 170.2105
Monoisotopic Mass: 170.08439833
SMILES and InChIs

SMILES:
c1(cc(cc(c1)CC#N)C)CC#N
Canonical SMILES:
N#CCc1cc(CC#N)cc(c1)C
InChI:
InChI=1S/C11H10N2/c1-9-6-10(2-4-12)8-11(7-9)3-5-13/h6-8H,2-3H2,1H3
InChIKey:
XJCXEUYJQHPEAE-UHFFFAOYSA-N

Cite this record

CBID:173353 http://www.chembase.cn/molecule-173353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile
IUPAC Traditional name
2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile
Synonyms
(3-Cyanomethyl-5-methylphenyl)acetonitrile
5-Methylbenzene-1,3-diacetonitrile
5-Methyl-1,3-benzenediacetonitrile
CAS Number
120511-74-2
PubChem SID
164229263
PubChem CID
19349396

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M288865 external link Add to cart
PubChem 19349396 external link
Data Source Data ID Price
TRC
M288865 external link Add to cart Please log in.
Data Source Data ID
PubChem 19349396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.073747  H Acceptors
H Donor LogD (pH = 5.5) 1.8780615 
LogD (pH = 7.4) 1.8780614  Log P 1.8780615 
Molar Refractivity 51.673 cm3 Polarizability 19.13632 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
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
71-72°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M288865 external link
Anastrozole intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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