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654-01-3 molecular structure
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2-(2,6-difluorophenyl)acetonitrile

ChemBase ID: 9369
Molecular Formular: C8H5F2N
Molecular Mass: 153.1288064
Monoisotopic Mass: 153.03900561
SMILES and InChIs

SMILES:
c1ccc(c(c1F)CC#N)F
Canonical SMILES:
N#CCc1c(F)cccc1F
InChI:
InChI=1S/C8H5F2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2
InChIKey:
GVAYBGQTAADLJS-UHFFFAOYSA-N

Cite this record

CBID:9369 http://www.chembase.cn/molecule-9369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,6-difluorophenyl)acetonitrile
IUPAC Traditional name
2-(2,6-difluorophenyl)acetonitrile
Synonyms
2,6-Difluorobenzyl cyanide
2,6-Difluorobenzyl cyanide
2,6-Difluorophenylacetonitrile 98%
2,6-Difluorophenylacetonitrile
2,6-Difluorophenylacetonitrile
2-(2,6-difluorophenyl)acetonitrile
2,6-二氟苯乙腈
CAS Number
654-01-3
EC Number
211-504-7
MDL Number
MFCD00009973
Beilstein Number
2614807
PubChem SID
24856023
160972676
PubChem CID
69559

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.553888  H Acceptors
H Donor LogD (pH = 5.5) 1.954343 
LogD (pH = 7.4) 1.9540426  Log P 1.9543469 
Molar Refractivity 36.7777 cm3 Polarizability 13.281884 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
109°C/27mm expand Show data source
109°C/27mm expand Show data source
Flash Point
>100°C(212°F) expand Show data source
127.4 °F expand Show data source
53 °C expand Show data source
53°C expand Show data source
Density
1.238 expand Show data source
1.238 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.481 expand Show data source
1.4810 expand Show data source
n20/D 1.481(lit.) expand Show data source
Hydrophobicity(logP)
1.85 expand Show data source
Storage Warning
Flammable/Toxic/Harmful/Irritant expand Show data source
TOXIC, FLAMMABLE expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN3276 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-20/21/22-36/37/38 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
16-26-27-36/37/39 expand Show data source
9-23-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
95% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
F2C6H3CH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 264512 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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