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24654-48-6 molecular structure
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3-(4-fluorophenyl)prop-2-enenitrile

ChemBase ID: 93747
Molecular Formular: C9H6FN
Molecular Mass: 147.1490432
Monoisotopic Mass: 147.04842742
SMILES and InChIs

SMILES:
Fc1ccc(cc1)/C=C/C#N
Canonical SMILES:
N#C/C=C/c1ccc(cc1)F
InChI:
InChI=1S/C9H6FN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H
InChIKey:
WVWTVBZOOBKCKI-UHFFFAOYSA-N

Cite this record

CBID:93747 http://www.chembase.cn/molecule-93747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorophenyl)prop-2-enenitrile
IUPAC Traditional name
3-(4-fluorophenyl)prop-2-enenitrile
Synonyms
4-Fluorocinnamonitrile
CAS Number
24654-48-6
MDL Number
MFCD03093768
PubChem SID
162080413
PubChem CID
5372942

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 5372942 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5034037  LogD (pH = 7.4) 2.5034037 
Log P 2.5034037  Molar Refractivity 42.2556 cm3
Polarizability 15.175289 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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