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1031929-20-0 molecular structure
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4-fluoro-2-iodobenzonitrile

ChemBase ID: 98405
Molecular Formular: C7H3FIN
Molecular Mass: 247.0082932
Monoisotopic Mass: 246.92942532
SMILES and InChIs

SMILES:
N#Cc1c(cc(cc1)F)I
Canonical SMILES:
N#Cc1ccc(cc1I)F
InChI:
InChI=1S/C7H3FIN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
InChIKey:
RGCHISPSDYWBMX-UHFFFAOYSA-N

Cite this record

CBID:98405 http://www.chembase.cn/molecule-98405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-2-iodobenzonitrile
IUPAC Traditional name
4-fluoro-2-iodobenzonitrile
Synonyms
4-Fluoro-2-iodobenzonitrile
2-Cyano-5-fluoroiodobenzene
4-Fluoro-2-iodobenzonitrile 97%
CAS Number
1031929-20-0
MDL Number
MFCD09998181
PubChem SID
162084840
PubChem CID
26985934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26985934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9009883  LogD (pH = 7.4) 2.9009883 
Log P 2.9009883  Molar Refractivity 45.3585 cm3
Polarizability 17.20126 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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