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241154-09-6 molecular structure
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2,3,5-trifluorobenzonitrile

ChemBase ID: 8172
Molecular Formular: C7H2F3N
Molecular Mass: 157.0926896
Monoisotopic Mass: 157.01393373
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)C#N)F)F)F
Canonical SMILES:
N#Cc1cc(F)cc(c1F)F
InChI:
InChI=1S/C7H2F3N/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2H
InChIKey:
MMPKVFQMDMBXSG-UHFFFAOYSA-N

Cite this record

CBID:8172 http://www.chembase.cn/molecule-8172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,5-trifluorobenzonitrile
IUPAC Traditional name
2,3,5-trifluorobenzonitrile
Synonyms
2,3,5-Trifluorobenzonitrile 98%
2,3,5-Trifluorobenzonitrile
2,3,5-Trifluorobenzonitrile
2,3,5-三氟苯甲腈
CAS Number
241154-09-6
MDL Number
MFCD00083539
PubChem SID
160971479
PubChem CID
2776998

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2574477  LogD (pH = 7.4) 2.2574477 
Log P 2.2574477  Molar Refractivity 32.4288 cm3
Polarizability 11.492875 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)
Density
1.36 expand Show data source
Refractive Index
1.4700 expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic/Harmful/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
20/21/22-36/37/38 expand Show data source
Safety Statements
9-23-26-36/37 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
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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