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86225-73-2 molecular structure
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3-chloro-2,6-difluorobenzonitrile

ChemBase ID: 296178
Molecular Formular: C7H2ClF2N
Molecular Mass: 173.5472864
Monoisotopic Mass: 172.98438319
SMILES and InChIs

SMILES:
c1cc(c(c(c1F)C#N)F)Cl
Canonical SMILES:
N#Cc1c(F)ccc(c1F)Cl
InChI:
InChI=1S/C7H2ClF2N/c8-5-1-2-6(9)4(3-11)7(5)10/h1-2H
InChIKey:
QYALCKFGISNFMJ-UHFFFAOYSA-N

Cite this record

CBID:296178 http://www.chembase.cn/molecule-296178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2,6-difluorobenzonitrile
IUPAC Traditional name
3-chloro-2,6-difluorobenzonitrile
Synonyms
3-Chloro-2,6-difluorobenzonitrile
3-氯-2,6-二氟苯腈
CAS Number
86225-73-2
MDL Number
MFCD06660172
PubChem SID
180681709
PubChem CID
13175231

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 13175231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7187905  LogD (pH = 7.4) 2.7187905 
Log P 2.7187905  Molar Refractivity 37.0172 cm3
Polarizability 13.622371 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.5125 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
20/21/22-36/38 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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