Home > Compound List > Compound details
5580-79-0 molecular structure
click picture or here to close

1,2,3,4-tetrafluoro-5-nitrobenzene

ChemBase ID: 8077
Molecular Formular: C6HF4NO2
Molecular Mass: 195.0712528
Monoisotopic Mass: 194.99434116
SMILES and InChIs

SMILES:
O=[N+]([O-])c1c(F)c(F)c(c(c1)F)F
Canonical SMILES:
Fc1cc([N+](=O)[O-])c(c(c1F)F)F
InChI:
InChI=1S/C6HF4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H
InChIKey:
MKMDVNZEIQDZEP-UHFFFAOYSA-N

Cite this record

CBID:8077 http://www.chembase.cn/molecule-8077.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4-tetrafluoro-5-nitrobenzene
IUPAC Traditional name
1,2,3,4-tetrafluoro-5-nitrobenzene
Synonyms
2,3,4,5-Tetrafluoronitrobenzene 99%
1,2,3,4-Tetrafluoro-5-nitrobenzene
2,3,4,5-(Tetrafluoro)nitrobenzene
2,3,4,5-Tetrafluoronitrobenzene
2,3,4,5-Tetrafluoronitrobenzene
2,3,4,5-Tetrafluoro-1-nitrobenzene
1,2,3,4-Tetrafluoro-5-nitrobenzene
5-Nitro-1,2,3,4-tetrafluorobenzene
NSC 96618
2,3,4,5-四氟硝基苯
CAS Number
5580-79-0
EC Number
226-972-8
MDL Number
MFCD00014686
PubChem SID
24860052
160971384
PubChem CID
79691

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.865198  H Acceptors
H Donor LogD (pH = 5.5) 2.4840376 
LogD (pH = 7.4) 2.4840376  Log P 2.4840376 
Molar Refractivity 33.2441 cm3 Polarizability 11.806529 Å3
Polar Surface Area 43.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Clear Pale Yellow Oil expand Show data source
Boiling Point
80 °C/24 mmHg(lit.) expand Show data source
80°C/24mm expand Show data source
Flash Point
177.8 °F expand Show data source
81 °C expand Show data source
81°C expand Show data source
Density
1.618 expand Show data source
1.618 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.473 expand Show data source
1.4730 expand Show data source
n20/D 1.473(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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 expand Show data source
TSCA Listed
false 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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HC6F4NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 332798 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle