Home > Compound List > Compound details
13382-57-5 molecular structure
click picture or here to close

4-(6-chloropyridin-2-yl)benzonitrile

ChemBase ID: 797323
Molecular Formular: C12H7ClN2
Molecular Mass: 214.65038
Monoisotopic Mass: 214.02977591
SMILES and InChIs

SMILES:
c1(ccc(cc1)c1nc(ccc1)Cl)C#N
Canonical SMILES:
N#Cc1ccc(cc1)c1cccc(n1)Cl
InChI:
InChI=1S/C12H7ClN2/c13-12-3-1-2-11(15-12)10-6-4-9(8-14)5-7-10/h1-7H
InChIKey:
ANUHTNNEFBWJDW-UHFFFAOYSA-N

Cite this record

CBID:797323 http://www.chembase.cn/molecule-797323.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(6-chloropyridin-2-yl)benzonitrile
IUPAC Traditional name
4-(6-chloropyridin-2-yl)benzonitrile
Synonyms
4-(6-Chloropyridin-2-yl)benzonitrile
CAS Number
13382-57-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O6803 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O6803 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4689634  LogD (pH = 7.4) 3.468967 
Log P 3.4689672  Molar Refractivity 60.253 cm3
Polarizability 24.154572 Å3 Polar Surface Area 36.68 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle