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1196153-80-6 molecular structure
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2-(4,5-dichloropyridin-2-yl)acetonitrile

ChemBase ID: 814424
Molecular Formular: C7H4Cl2N2
Molecular Mass: 187.02606
Monoisotopic Mass: 185.9751535
SMILES and InChIs

SMILES:
C(C#N)c1ncc(c(c1)Cl)Cl
Canonical SMILES:
Clc1cc(CC#N)ncc1Cl
InChI:
InChI=1S/C7H4Cl2N2/c8-6-3-5(1-2-10)11-4-7(6)9/h3-4H,1H2
InChIKey:
OATCOSIHUGPFRE-UHFFFAOYSA-N

Cite this record

CBID:814424 http://www.chembase.cn/molecule-814424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4,5-dichloropyridin-2-yl)acetonitrile
IUPAC Traditional name
2-(4,5-dichloropyridin-2-yl)acetonitrile
Synonyms
2-(4,5-dichloropyridin-2-yl)acetonitrile
CAS Number
1196153-80-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36589 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36589 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.697865  H Acceptors
H Donor LogD (pH = 5.5) 2.0451653 
LogD (pH = 7.4) 2.0451877  Log P 2.0452101 
Molar Refractivity 43.4256 cm3 Polarizability 16.821356 Å3
Polar Surface Area 36.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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