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329314-68-3 molecular structure
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2,4-difluoro-5-methylbenzonitrile

ChemBase ID: 296741
Molecular Formular: C8H5F2N
Molecular Mass: 153.1288064
Monoisotopic Mass: 153.03900561
SMILES and InChIs

SMILES:
Cc1cc(c(cc1F)F)C#N
Canonical SMILES:
N#Cc1cc(C)c(cc1F)F
InChI:
InChI=1S/C8H5F2N/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,1H3
InChIKey:
QUUFHRSTBTZWMA-UHFFFAOYSA-N

Cite this record

CBID:296741 http://www.chembase.cn/molecule-296741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-difluoro-5-methylbenzonitrile
IUPAC Traditional name
2,4-difluoro-5-methylbenzonitrile
Synonyms
2,4-Difluoro-5-methylbenzonitrile
2,4-二氟-5-甲基苯腈
CAS Number
329314-68-3
MDL Number
MFCD09835341
PubChem SID
180682272
PubChem CID
10749381

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 10749381 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6281672  LogD (pH = 7.4) 2.6281672 
Log P 2.6281672  Molar Refractivity 37.2536 cm3
Polarizability 13.351188 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
43-50°C expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 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
26-36/37 expand Show data source
TSCA Listed
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
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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