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363-72-4 molecular structure
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1,2,3,4,5-pentafluorobenzene

ChemBase ID: 98384
Molecular Formular: C6HF5
Molecular Mass: 168.064156
Monoisotopic Mass: 167.99984113
SMILES and InChIs

SMILES:
Fc1cc(c(c(c1F)F)F)F
Canonical SMILES:
Fc1cc(F)c(c(c1F)F)F
InChI:
InChI=1S/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
InChIKey:
WACNXHCZHTVBJM-UHFFFAOYSA-N

Cite this record

CBID:98384 http://www.chembase.cn/molecule-98384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4,5-pentafluorobenzene
IUPAC Traditional name
pentafluorobenzene
Synonyms
PENTAFLUOROBENZENE
Pentafluorobenzene
Pentafluorobenzene 99%
1,2,3,4,5-Pentafluorobenzene
NSC 88293
五氟苯
CAS Number
363-72-4
EC Number
206-658-7
MDL Number
MFCD00000286
Beilstein Number
1911549
PubChem SID
162084822
24867997
24898618
24887038
PubChem CID
9696

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6867554  LogD (pH = 7.4) 2.6867554 
Log P 2.6867554  Molar Refractivity 27.14 cm3
Polarizability 9.597815 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-48 °C(lit.) expand Show data source
-48°C expand Show data source
-48°C expand Show data source
Boiling Point
84-85°C expand Show data source
84-85°C expand Show data source
85 °C(lit.) expand Show data source
Flash Point
13°C expand Show data source
13°C(55°F) expand Show data source
14 °C expand Show data source
57.2 °F expand Show data source
Density
1.514 g/mL at 25 °C(lit.) expand Show data source
1.518 expand Show data source
Refractive Index
1.391 expand Show data source
1.3910 expand Show data source
n20/D 1.391 expand Show data source
n20/D 1.391(lit.) expand Show data source
Storage Warning
Highly Flammable/Harmful expand Show data source
RTECS
DA6651600 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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
2 expand Show data source
III expand Show data source
Risk Statements
11-22 expand Show data source
11-22-37/38-41 expand Show data source
Safety Statements
16-29-33-36 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301 expand Show data source
H225-H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P210-P241-P301+P310-P303+P361+P353-P405-P501A expand Show data source
P210-P261-P280-P305 + P351 + P338 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 2 expand Show data source
Purity
≥99.0% (GC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
HC6F5 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
Apollo Scientific Ltd - PC5450 external link
Can be used to introduce the pentafluorophenyl group viapentafluorophenyllithium. For a review of the effects of thepentafluorophenyl group: Fluorine Chem. Rev.,8, 1 (1997)
Sigma Aldrich - P5301 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - P270280 external link
Pentafluorobenzene is a fluorinated benzene with anesthetic properties. Pentafluorobenzene has been shown to potently and reversibly inhibited human α4β2 neuronal nicotinic acetylcholine receptor dependent on drug hydrophobicity in Xenopus laevis oocyte.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fang, Z. et al.: Anesth. Analg., 83, 1097 (1996)
  • • Used for the introduction of the pentafluorophenyl group via pentafluorophenyllithium, stable at low temperatures. Review of the effects of the pentafluorophenyl group on reactivity: Fluorine Chem. Rev., 8, 1 (1977).
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PATENTS

PATENTS

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INTERNET

INTERNET

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