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66684-58-0 molecular structure
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1,2,3-trifluoro-5-nitrobenzene

ChemBase ID: 70536
Molecular Formular: C6H2F3NO2
Molecular Mass: 177.0807896
Monoisotopic Mass: 177.00376297
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)[N+](=O)[O-])F)F)F
Canonical SMILES:
[O-][N+](=O)c1cc(F)c(c(c1)F)F
InChI:
InChI=1S/C6H2F3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
InChIKey:
PTTUMBGORBMNBN-UHFFFAOYSA-N

Cite this record

CBID:70536 http://www.chembase.cn/molecule-70536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3-trifluoro-5-nitrobenzene
IUPAC Traditional name
1,2,3-trifluoro-5-nitrobenzene
Synonyms
1,2,3-Trifluoro-5-nitrobenzene
5-Nitro-1,2,3-trifluorobenzene
1,2,3-Trifluoro-5-nitrobenzene
1-Nitro-3,4,5-trifluorobenzene
3,4,5-Trifluoronitrobenzene
3,4,5-Trifluoronitrobenzene
1,2,3-Trifluoro-5-nitrobenzene
3,4,5-Trifluoronitrobenzene
1,2,3-三氟-5-硝基苯
1-硝基-3,4,5-三氟苯
3,4,5-三氟硝基苯
1,2,3-三氟-5-硝基苯
CAS Number
66684-58-0
EC Number
266-447-0
MDL Number
MFCD00456803
Beilstein Number
2455018
PubChem SID
24884248
162036251
PubChem CID
2782793

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 11.808402 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 19.624249 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
167 °F expand Show data source
75 °C expand Show data source
75°C expand Show data source
75°C(167°F) expand Show data source
Density
1.517 expand Show data source
1.517 g/mL at 25 °C(lit.) expand Show data source
1.52 expand Show data source
Refractive Index
1.4855 expand Show data source
1.4860 expand Show data source
n20/D 1.486(lit.) expand Show data source
Hydrophobicity(logP)
2.174 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
2810 expand Show data source
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
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
25 expand Show data source
Safety Statements
26-36/37 expand Show data source
45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
H331-H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P264-P301 + P310 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 2810 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C6H2F3NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 656917 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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