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773-82-0 molecular structure
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pentafluorobenzonitrile

ChemBase ID: 9587
Molecular Formular: C7F5N
Molecular Mass: 193.073616
Monoisotopic Mass: 192.99509011
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)F)F)F)F)C#N
Canonical SMILES:
N#Cc1c(F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C7F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
InChIKey:
YXWJGZQOGXGSSC-UHFFFAOYSA-N

Cite this record

CBID:9587 http://www.chembase.cn/molecule-9587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorobenzonitrile
IUPAC Traditional name
benzonitrile, pentafluoro-
Synonyms
Pentafluorobenzonitrile
2,3,4,5,6-Pentafluorobenzonitrile
2,3,4,5,6-pentafluorobenzonitrile
Pentafluorobenzonitrile 99%
Pentafluorobenzonitrile
2,3,4,5,6-五氟苯腈
五氟苯甲腈
CAS Number
773-82-0
EC Number
212-259-9
MDL Number
MFCD00001775
Beilstein Number
1913453
PubChem SID
24851788
160972894
PubChem CID
69882

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5428517  LogD (pH = 7.4) 2.5428517 
Log P 2.5428517  Molar Refractivity 32.8616 cm3
Polarizability 11.443714 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
1-2°C expand Show data source
1-3°C expand Show data source
2.4°C expand Show data source
Boiling Point
161-162°C expand Show data source
161-164°C expand Show data source
162-164 °C(lit.) expand Show data source
162-164°C expand Show data source
Flash Point
29 °C expand Show data source
29°C expand Show data source
29°C(84°F) expand Show data source
84.2 °F expand Show data source
Density
1.53 expand Show data source
1.532 expand Show data source
1.532 g/mL at 25 °C(lit.) expand Show data source
1.566 expand Show data source
Refractive Index
1.4402 expand Show data source
1.4425 expand Show data source
n20/D 1.442(lit.) expand Show data source
Storage Warning
Flammable/Harmful/Irritant expand Show data source
IRRITANT, TOXIC expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
1993 expand Show data source
UN1992 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
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
10-20/21/22-36/37/38 expand Show data source
Safety Statements
16 expand Show data source
26-36/37 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
H331-H302-H312-H315-H319-H335-H226 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-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
98% expand Show data source
99% expand Show data source
Linear Formula
C6F5CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 196711 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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