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114821-24-8 molecular structure
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2-iodopyridine-4-carbonitrile

ChemBase ID: 87811
Molecular Formular: C6H3IN2
Molecular Mass: 230.00589
Monoisotopic Mass: 229.93409611
SMILES and InChIs

SMILES:
n1c(cc(cc1)C#N)I
Canonical SMILES:
N#Cc1ccnc(c1)I
InChI:
InChI=1S/C6H3IN2/c7-6-3-5(4-8)1-2-9-6/h1-3H
InChIKey:
RAMAPMJJBMFFEI-UHFFFAOYSA-N

Cite this record

CBID:87811 http://www.chembase.cn/molecule-87811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodopyridine-4-carbonitrile
IUPAC Traditional name
2-iodopyridine-4-carbonitrile
Synonyms
2-Iodo-4-cyanopyridine
2-Iodopyridine-4-carbonitrile
2-Iodoisonocotinonitrile
2-Iodopyridine-4-carbonitrile
4-Cyano-2-iodopyridine
2-Iodoisonicotinonitrile
4-Cyano-2-iodopyridine 98%
4-氰基-2-碘吡啶
CAS Number
114821-24-8
MDL Number
MFCD08689485
PubChem SID
162074851
PubChem CID
25307106

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25307106 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5732017  LogD (pH = 7.4) 1.5732017 
Log P 1.5732017  Molar Refractivity 42.6933 cm3
Polarizability 16.60766 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-81 °C expand Show data source
77-80°C expand Show data source
80-82°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
21/22-36/37/38 expand Show data source
22-41 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H335 expand Show data source
H302-H318 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
P280-P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C6H3IN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 734713 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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