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749934-29-0 molecular structure
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2-(2-fluoro-4-methoxyphenyl)acetonitrile

ChemBase ID: 179960
Molecular Formular: C9H8FNO
Molecular Mass: 165.1643232
Monoisotopic Mass: 165.0589921
SMILES and InChIs

SMILES:
C(c1c(cc(cc1)OC)F)C#N
Canonical SMILES:
N#CCc1ccc(cc1F)OC
InChI:
InChI=1S/C9H8FNO/c1-12-8-3-2-7(4-5-11)9(10)6-8/h2-3,6H,4H2,1H3
InChIKey:
OKPZYRPNHFQVMZ-UHFFFAOYSA-N

Cite this record

CBID:179960 http://www.chembase.cn/molecule-179960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-fluoro-4-methoxyphenyl)acetonitrile
IUPAC Traditional name
2-(2-fluoro-4-methoxyphenyl)acetonitrile
Synonyms
4-Methoxy-2-fluorobenzyl cyanide
4-Methoxy-2-fluorobenzyl cyanide
2-Fluoro-4-methoxyphenylacetonitrile, JRD
2-氟-4-甲氧基苯乙腈,JRD
CAS Number
749934-29-0
MDL Number
MFCD09038467
PubChem SID
164235870
PubChem CID
26343860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26343860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.344264  H Acceptors
H Donor LogD (pH = 5.5) 1.6539736 
LogD (pH = 7.4) 1.6539687  Log P 1.6539737 
Molar Refractivity 43.0245 cm3 Polarizability 16.056849 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)
Refractive Index
1.5131 expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3276 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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