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126162-96-7 molecular structure
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4-ethoxy-2,3-difluorobenzonitrile

ChemBase ID: 296784
Molecular Formular: C9H7F2NO
Molecular Mass: 183.1547864
Monoisotopic Mass: 183.04957029
SMILES and InChIs

SMILES:
CCOc1ccc(c(c1F)F)C#N
Canonical SMILES:
CCOc1ccc(c(c1F)F)C#N
InChI:
InChI=1S/C9H7F2NO/c1-2-13-7-4-3-6(5-12)8(10)9(7)11/h3-4H,2H2,1H3
InChIKey:
NVCHMZSUFSRXTF-UHFFFAOYSA-N

Cite this record

CBID:296784 http://www.chembase.cn/molecule-296784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethoxy-2,3-difluorobenzonitrile
IUPAC Traditional name
4-ethoxy-2,3-difluorobenzonitrile
Synonyms
4-Ethoxy-2,3-difluorobenzonitrile, JRD
4-Ethoxy-2,3-difluorobenzonitrile
4-乙氧基-2,3-二氟苯甲腈, JRD
CAS Number
126162-96-7
MDL Number
MFCD04973770
PubChem SID
180682315
PubChem CID
14495626

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14495626 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3138826  LogD (pH = 7.4) 2.3138826 
Log P 2.3138826  Molar Refractivity 43.4242 cm3
Polarizability 15.980171 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
43-45°C 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
20/21/22-36/37/38 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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