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16582-93-7 molecular structure
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2,3,4,5-tetrafluorobenzonitrile

ChemBase ID: 8044
Molecular Formular: C7HF4N
Molecular Mass: 175.0831528
Monoisotopic Mass: 175.00451192
SMILES and InChIs

SMILES:
N#Cc1cc(F)c(c(c1F)F)F
Canonical SMILES:
N#Cc1cc(F)c(c(c1F)F)F
InChI:
InChI=1S/C7HF4N/c8-4-1-3(2-12)5(9)7(11)6(4)10/h1H
InChIKey:
GLTGXIGJLCSEAM-UHFFFAOYSA-N

Cite this record

CBID:8044 http://www.chembase.cn/molecule-8044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4,5-tetrafluorobenzonitrile
IUPAC Traditional name
2,3,4,5-tetrafluorobenzonitrile
Synonyms
2,3,4,5-Tetrafluorobenzonitrile
2,3,4,5-Tetrafluorobenzonitrile
2,3,4,5-四氟苯甲腈
CAS Number
16582-93-7
MDL Number
MFCD00040187
Beilstein Number
3092489
PubChem SID
160971351
PubChem CID
600224

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4001498  LogD (pH = 7.4) 2.4001498 
Log P 2.4001498  Molar Refractivity 32.6452 cm3
Polarizability 11.440466 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)
Boiling Point
164-165°C expand Show data source
164-165°C expand Show data source
Flash Point
70°C expand Show data source
70°C(158°F) expand Show data source
Density
1.463 expand Show data source
Refractive Index
1.456 expand Show data source
1.4560 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3276 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-H227 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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