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104197-15-1 molecular structure
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3,5-difluoro-4-methoxybenzonitrile

ChemBase ID: 98715
Molecular Formular: C8H5F2NO
Molecular Mass: 169.1282064
Monoisotopic Mass: 169.03392023
SMILES and InChIs

SMILES:
N#Cc1cc(c(c(c1)F)OC)F
Canonical SMILES:
COc1c(F)cc(cc1F)C#N
InChI:
InChI=1S/C8H5F2NO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3
InChIKey:
FTPRNOSXVHXNSB-UHFFFAOYSA-N

Cite this record

CBID:98715 http://www.chembase.cn/molecule-98715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-difluoro-4-methoxybenzonitrile
IUPAC Traditional name
3,5-difluoro-4-methoxybenzonitrile
Synonyms
3,5-Difluoro-4-methoxybenzonitrile
4-Cyano-2,6-difluoroanisole
3,5-Difluoro-4-methoxybenzonitrile
3,5-二氟-4-甲氧基苯甲腈
CAS Number
104197-15-1
MDL Number
MFCD04115912
PubChem SID
162085096
PubChem CID
10583253

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10583253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9570746  LogD (pH = 7.4) 1.9570746 
Log P 1.9570746  Molar Refractivity 38.6756 cm3
Polarizability 14.175045 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)
Melting Point
85-87°C expand Show data source
Storage Warning
Toxic/Harmful expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 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
H311-H302-H332-H315-H319 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P309-P310 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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