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25468-87-5 molecular structure
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3-(3-fluorophenyl)propanenitrile

ChemBase ID: 100463
Molecular Formular: C9H8FN
Molecular Mass: 149.1649232
Monoisotopic Mass: 149.06407748
SMILES and InChIs

SMILES:
N#CCCc1cc(ccc1)F
Canonical SMILES:
N#CCCc1cccc(c1)F
InChI:
InChI=1S/C9H8FN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,2,4H2
InChIKey:
HSQZIMFMEVQRMO-UHFFFAOYSA-N

Cite this record

CBID:100463 http://www.chembase.cn/molecule-100463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-fluorophenyl)propanenitrile
IUPAC Traditional name
3-(3-fluorophenyl)propanenitrile
Synonyms
3-(3-Fluorophenyl)propanenitrile 97%
CAS Number
25468-87-5
MDL Number
MFCD08235267
PubChem SID
162086596
PubChem CID
10261240

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 10261240 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2562137  LogD (pH = 7.4) 2.2562137 
Log P 2.2562137  Molar Refractivity 41.1623 cm3
Polarizability 15.349248 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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