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135748-34-4 molecular structure
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2-chloro-4,5-difluorobenzonitrile

ChemBase ID: 70795
Molecular Formular: C7H2ClF2N
Molecular Mass: 173.5472864
Monoisotopic Mass: 172.98438319
SMILES and InChIs

SMILES:
C(#N)c1c(cc(c(c1)F)F)Cl
Canonical SMILES:
N#Cc1cc(F)c(cc1Cl)F
InChI:
InChI=1S/C7H2ClF2N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H
InChIKey:
AKZDICFDUJUQRX-UHFFFAOYSA-N

Cite this record

CBID:70795 http://www.chembase.cn/molecule-70795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4,5-difluorobenzonitrile
IUPAC Traditional name
2-chloro-4,5-difluorobenzonitrile
Synonyms
2-Chloro-4,5-difluorobenzonitrile
2-Chloro-4,5-difluorobenzonitrile
2-Chloro-4,5-difluorobenzonitrile 98%
2-氯-4,5-二氟苯甲腈
CAS Number
135748-34-4
MDL Number
MFCD02871619
PubChem SID
162036505
PubChem CID
4085849

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 13.612042 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
33-36°C expand Show data source
Storage Warning
IRRITANT 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
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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