Home > Compound List > Compound details
158626-15-4 molecular structure
click picture or here to close

6-(bromomethyl)pyridine-3-carbonitrile

ChemBase ID: 53877
Molecular Formular: C7H5BrN2
Molecular Mass: 197.032
Monoisotopic Mass: 195.96361017
SMILES and InChIs

SMILES:
c1c(ncc(c1)C#N)CBr
Canonical SMILES:
BrCc1ccc(cn1)C#N
InChI:
InChI=1S/C7H5BrN2/c8-3-7-2-1-6(4-9)5-10-7/h1-2,5H,3H2
InChIKey:
QWCGOMIAXFNYIV-UHFFFAOYSA-N

Cite this record

CBID:53877 http://www.chembase.cn/molecule-53877.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(bromomethyl)pyridine-3-carbonitrile
IUPAC Traditional name
6-(bromomethyl)pyridine-3-carbonitrile
Synonyms
6-Bromomethyl-nicotinonitrile
6-(Bromomethyl)nicotinonitrile
CAS Number
158626-15-4
MDL Number
MFCD11227190
PubChem SID
162058640
PubChem CID
21927776

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21927776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4658744  LogD (pH = 7.4) 1.4658787 
Log P 1.4658788  Molar Refractivity 41.9509 cm3
Polarizability 15.867869 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

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