Home > Compound List > Compound details
771-69-7 molecular structure
click picture or here to close

1,2,3-trifluoro-4-nitrobenzene

ChemBase ID: 8256
Molecular Formular: C6H2F3NO2
Molecular Mass: 177.0807896
Monoisotopic Mass: 177.00376297
SMILES and InChIs

SMILES:
c1c(c(c(c(c1)[N+](=O)[O-])F)F)F
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1F)F)F
InChI:
InChI=1S/C6H2F3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
InChIKey:
ARCACZWMYGILNI-UHFFFAOYSA-N

Cite this record

CBID:8256 http://www.chembase.cn/molecule-8256.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3-trifluoro-4-nitrobenzene
IUPAC Traditional name
1,2,3-trifluoro-4-nitrobenzene
Synonyms
4-Nitro-1,2,3-trifluorobenzene
2,3,4-Trifluoronitrobenzene 99%
1,2,3-Trifluoro-4-nitrobenzene
2,3,4-Trifluoronitrobenzene
1-Nitro-2,3,4-trifluorobenzene
2,3,4-Trifluoronitrobenzene
1,2,3-Trifluoro-4-nitrobenzene
2,3,4-Trifluoronitrobenzene
1,2,3-trifluoro-4-nitrobenzene
1,2,3-三氟-4-硝基苯
4-硝基-1,2,3-三氟苯
2,3,4-三氟硝基苯
1,2,3-三氟-4-硝基苯
CAS Number
771-69-7
EC Number
212-238-4
MDL Number
MFCD00041546
Beilstein Number
2449746
PubChem SID
160971563
24860539
PubChem CID
69871

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3413358  LogD (pH = 7.4) 2.3413358 
Log P 2.3413358  Molar Refractivity 33.0277 cm3
Polarizability 11.809076 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)
Boiling Point
91-93°C/20mm expand Show data source
92 °C/20 mmHg(lit.) expand Show data source
92°C/20mm expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
93°C expand Show data source
93°C(199°F) expand Show data source
Density
1.541 expand Show data source
1.541 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.492 expand Show data source
1.4920 expand Show data source
n20/D 1.492(lit.) expand Show data source
Hydrophobicity(logP)
1.874 expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic/Harmful/Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2810 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
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
20/21/22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
F3C6H2NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 338362 external link
Packaging
5, 25 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