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6863-74-7 molecular structure
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6-chloropyrazine-2-carbonitrile

ChemBase ID: 67188
Molecular Formular: C5H2ClN3
Molecular Mass: 139.54248
Monoisotopic Mass: 138.99372476
SMILES and InChIs

SMILES:
c1(cncc(n1)C#N)Cl
Canonical SMILES:
Clc1cncc(n1)C#N
InChI:
InChI=1S/C5H2ClN3/c6-5-3-8-2-4(1-7)9-5/h2-3H
InChIKey:
CZPOFSDHJNNWQL-UHFFFAOYSA-N

Cite this record

CBID:67188 http://www.chembase.cn/molecule-67188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloropyrazine-2-carbonitrile
IUPAC Traditional name
2-chloro-6-cyano-pyrazine
Synonyms
6-Cyano-2-chloropyrazine
2-Chloro-6-cyanopyrazine
2-Chloro-6-cyanopyrazine
6-Chloropyrazine-2-carbonitrile
6-Chloro-pyrazine-2-carbonitrile
CAS Number
6863-74-7
MDL Number
MFCD09607699
PubChem SID
162032924
PubChem CID
81303

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.60406935  LogD (pH = 7.4) 0.60406935 
Log P 0.60406935  Molar Refractivity 32.9599 cm3
Polarizability 12.398971 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
Toxic expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% 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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