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374633-37-1 molecular structure
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6-bromo-5-methylpyridine-3-carbonitrile

ChemBase ID: 67211
Molecular Formular: C7H5BrN2
Molecular Mass: 197.032
Monoisotopic Mass: 195.96361017
SMILES and InChIs

SMILES:
c1(c(cc(cn1)C#N)C)Br
Canonical SMILES:
N#Cc1cnc(c(c1)C)Br
InChI:
InChI=1S/C7H5BrN2/c1-5-2-6(3-9)4-10-7(5)8/h2,4H,1H3
InChIKey:
JECOSEMUVCECAL-UHFFFAOYSA-N

Cite this record

CBID:67211 http://www.chembase.cn/molecule-67211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-5-methylpyridine-3-carbonitrile
IUPAC Traditional name
6-bromo-5-methylpyridine-3-carbonitrile
Synonyms
2-Bromo-5-cyano-3-picoline
CAS Number
374633-37-1
MDL Number
MFCD03095063
PubChem SID
162032947
PubChem CID
25320667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25320667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0993655  LogD (pH = 7.4) 2.0993657 
Log P 2.0993657  Molar Refractivity 43.1289 cm3
Polarizability 15.942565 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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