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859064-02-1 molecular structure
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6-bromopyrazine-2-carbonitrile

ChemBase ID: 67190
Molecular Formular: C5H2BrN3
Molecular Mass: 183.99348
Monoisotopic Mass: 182.94320908
SMILES and InChIs

SMILES:
c1(cncc(n1)C#N)Br
Canonical SMILES:
Brc1cncc(n1)C#N
InChI:
InChI=1S/C5H2BrN3/c6-5-3-8-2-4(1-7)9-5/h2-3H
InChIKey:
QCDKRPNGGXLBOQ-UHFFFAOYSA-N

Cite this record

CBID:67190 http://www.chembase.cn/molecule-67190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromopyrazine-2-carbonitrile
IUPAC Traditional name
6-bromopyrazine-2-carbonitrile
Synonyms
2-Bromo-6-cyanopyrazine
6-BroMopyrazine-2-carbonitrile
CAS Number
859064-02-1
MDL Number
MFCD11109800
PubChem SID
162032926
PubChem CID
45789629

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.75412214  LogD (pH = 7.4) 0.75412214 
Log P 0.75412214  Molar Refractivity 35.5588 cm3
Polarizability 13.439972 Å3 Polar Surface Area 49.57 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
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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