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92676-16-9 molecular structure
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2-(3-fluoro-4-iodophenyl)acetonitrile

ChemBase ID: 291692
Molecular Formular: C8H5FIN
Molecular Mass: 261.0348732
Monoisotopic Mass: 260.94507539
SMILES and InChIs

SMILES:
N#CCc1ccc(I)c(F)c1
Canonical SMILES:
N#CCc1ccc(c(c1)F)I
InChI:
InChI=1S/C8H5FIN/c9-7-5-6(3-4-11)1-2-8(7)10/h1-2,5H,3H2
InChIKey:
GZQKVLNMJUKYHW-UHFFFAOYSA-N

Cite this record

CBID:291692 http://www.chembase.cn/molecule-291692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-fluoro-4-iodophenyl)acetonitrile
IUPAC Traditional name
2-(3-fluoro-4-iodophenyl)acetonitrile
Synonyms
2-(3-Fluoro-4-iodophenyl)acetonitrile
CAS Number
92676-16-9
MDL Number
MFCD18397003
PubChem SID
180677223
PubChem CID
57355931

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231720 Please log in.
Data Source Data ID
PubChem 57355931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.302002  H Acceptors
H Donor LogD (pH = 5.5) 2.7405894 
LogD (pH = 7.4) 2.740589  Log P 2.7405894 
Molar Refractivity 49.9238 cm3 Polarizability 18.859514 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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