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85169-02-4 molecular structure
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3-(4-fluorophenoxy)propanenitrile

ChemBase ID: 147317
Molecular Formular: C9H8FNO
Molecular Mass: 165.1643232
Monoisotopic Mass: 165.0589921
SMILES and InChIs

SMILES:
c1cc(ccc1OCCC#N)F
Canonical SMILES:
N#CCCOc1ccc(cc1)F
InChI:
InChI=1S/C9H8FNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKey:
MSQBUHCLFYFIGC-UHFFFAOYSA-N

Cite this record

CBID:147317 http://www.chembase.cn/molecule-147317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorophenoxy)propanenitrile
IUPAC Traditional name
3-(4-fluorophenoxy)propanenitrile
Synonyms
3-(4-Fluorophenoxy)propionitrile
3-(4-fluorophenoxy)propanenitrile
3-(4-氟苯氧基)丙腈
CAS Number
85169-02-4
EC Number
285-945-9
MDL Number
MFCD01569391
PubChem SID
24878862
162241507
PubChem CID
3020475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3020475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7312214  LogD (pH = 7.4) 1.7312214 
Log P 1.7312214  Molar Refractivity 42.5009 cm3
Polarizability 16.06123 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
274 °C(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.165 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.501(lit.) expand Show data source
Hydrophobicity(logP)
1.745 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Linear Formula
FC6H4O(CH2)2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 545902 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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