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338953-31-4 molecular structure
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2-chloro-6-[(4-chlorophenyl)(cyano)methyl]benzonitrile

ChemBase ID: 41625
Molecular Formular: C15H8Cl2N2
Molecular Mass: 287.14342
Monoisotopic Mass: 286.00645363
SMILES and InChIs

SMILES:
c1(c(C(c2ccc(cc2)Cl)C#N)cccc1Cl)C#N
Canonical SMILES:
N#CC(c1cccc(c1C#N)Cl)c1ccc(cc1)Cl
InChI:
InChI=1S/C15H8Cl2N2/c16-11-6-4-10(5-7-11)13(8-18)12-2-1-3-15(17)14(12)9-19/h1-7,13H
InChIKey:
VMQWGOLBETUUNR-UHFFFAOYSA-N

Cite this record

CBID:41625 http://www.chembase.cn/molecule-41625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-6-[(4-chlorophenyl)(cyano)methyl]benzonitrile
IUPAC Traditional name
2-chloro-6-[(4-chlorophenyl)(cyano)methyl]benzonitrile
Synonyms
2-chloro-6-[(4-chlorophenyl)(cyano)methyl]benzenecarbonitrile
2-Chloro-6-[(4-chlorophenyl)(cyano)methyl]-benzenecarbonitrile
CAS Number
338953-31-4
MDL Number
MFCD00231962
PubChem SID
162046388
PubChem CID
2764037

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764037 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.817408  H Acceptors
H Donor LogD (pH = 5.5) 4.409917 
LogD (pH = 7.4) 4.409753  Log P 4.409919 
Molar Refractivity 76.3456 cm3 Polarizability 29.021338 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)
Melting Point
104 - 106 °C expand Show data source
104-106°C 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
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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