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3111-60-2 molecular structure
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2-[1-(4-chlorophenyl)ethylidene]propanedinitrile

ChemBase ID: 82599
Molecular Formular: C11H7ClN2
Molecular Mass: 202.63968
Monoisotopic Mass: 202.02977591
SMILES and InChIs

SMILES:
N#CC(=C(c1ccc(cc1)Cl)C)C#N
Canonical SMILES:
N#CC(=C(c1ccc(cc1)Cl)C)C#N
InChI:
InChI=1S/C11H7ClN2/c1-8(10(6-13)7-14)9-2-4-11(12)5-3-9/h2-5H,1H3
InChIKey:
WJXJNOHGXBNAIV-UHFFFAOYSA-N

Cite this record

CBID:82599 http://www.chembase.cn/molecule-82599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(4-chlorophenyl)ethylidene]propanedinitrile
IUPAC Traditional name
2-[1-(4-chlorophenyl)ethylidene]propanedinitrile
Synonyms
2-[1-(4-chlorophenyl)ethylidene]malononitrile
CAS Number
3111-60-2
MDL Number
MFCD00084972
PubChem SID
162069718
PubChem CID
263676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 263676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0759997  LogD (pH = 7.4) 3.0759997 
Log P 3.0759997  Molar Refractivity 56.1796 cm3
Polarizability 20.910252 Å3 Polar Surface Area 47.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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