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123843-67-4 molecular structure
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4-bromo-2,6-difluorobenzonitrile

ChemBase ID: 68543
Molecular Formular: C7H2BrF2N
Molecular Mass: 217.9982864
Monoisotopic Mass: 216.93386751
SMILES and InChIs

SMILES:
C(#N)c1c(cc(cc1F)Br)F
Canonical SMILES:
N#Cc1c(F)cc(cc1F)Br
InChI:
InChI=1S/C7H2BrF2N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
InChIKey:
TZHQWUAOIWRFSW-UHFFFAOYSA-N

Cite this record

CBID:68543 http://www.chembase.cn/molecule-68543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2,6-difluorobenzonitrile
IUPAC Traditional name
4-bromo-2,6-difluorobenzonitrile
Synonyms
4-Bromo-2,6-difluorobenzonitrile
4-Bromo-2,6-difluorobenzonitrile
4-溴-2,6-二氟苯腈
CAS Number
123843-67-4
MDL Number
MFCD01310981
PubChem SID
162034274
PubChem CID
2756916

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8834984  LogD (pH = 7.4) 2.8834984 
Log P 2.8834984  Molar Refractivity 39.8352 cm3
Polarizability 14.737649 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)
Melting Point
79-82°C expand Show data source
79-82°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download 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
false expand Show data source
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
95% expand Show data source
95+% expand Show data source
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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