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828-73-9 molecular structure
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(pentafluorophenyl)hydrazine

ChemBase ID: 34859
Molecular Formular: C6H3F5N2
Molecular Mass: 198.093436
Monoisotopic Mass: 198.02163921
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)F)F)F)F)NN
Canonical SMILES:
NNc1c(F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C6H3F5N2/c7-1-2(8)4(10)6(13-12)5(11)3(1)9/h13H,12H2
InChIKey:
BYCUWCJUPSUFBX-UHFFFAOYSA-N

Cite this record

CBID:34859 http://www.chembase.cn/molecule-34859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(pentafluorophenyl)hydrazine
IUPAC Traditional name
(pentafluorophenyl)hydrazine
Synonyms
Pentafluorophenylhydrazine
(Pentafluorophenyl)hydrazine
Pentafluorophenylhydrazine
Perfluorophenylhydrazine 97%
五氟苯肼
CAS Number
828-73-9
EC Number
212-586-7
MDL Number
MFCD00007574
Beilstein Number
747800
PubChem SID
160998166
24887048
24849610
PubChem CID
13236

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.822388  H Acceptors
H Donor LogD (pH = 5.5) 2.0568798 
LogD (pH = 7.4) 2.0781043  Log P 2.078398 
Molar Refractivity 36.8467 cm3 Polarizability 12.154789 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
73-78°C expand Show data source
74-76 °C(lit.) expand Show data source
74-76°C expand Show data source
75-79 °C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
MV8325000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6F5NHNH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 156388 external link
Packaging
10 g in glass bottle
Sigma Aldrich - 76752 external link
Caution
may discolor to orange-brown on storage

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reagent for the derivatization of ketones for GC electron-capture detection: Anal. Biochem, 20, 394 (1967).
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PATENTS

PATENTS

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INTERNET

INTERNET

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