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369-34-6 molecular structure
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1,2-difluoro-4-nitrobenzene

ChemBase ID: 9339
Molecular Formular: C6H3F2NO2
Molecular Mass: 159.0903264
Monoisotopic Mass: 159.01318478
SMILES and InChIs

SMILES:
c1(cc(c(cc1)F)F)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)F)F
InChI:
InChI=1S/C6H3F2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
InChIKey:
RUBQQRMAWLSCCJ-UHFFFAOYSA-N

Cite this record

CBID:9339 http://www.chembase.cn/molecule-9339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-difluoro-4-nitrobenzene
IUPAC Traditional name
1,2-difluoro-4-nitrobenzene
Synonyms
3,4-Difluoronitrobenzene
1,2-Difluoro-4-nitrobenzene
3,4-Difluoronitrobenzene
3,4-Difluoro nitrobenzene
1,2-difluoro-4-nitrobenzene
3,4-Difluoronitrobenzene 99%
3,4-Difluoronitrobenzene
1,2-Difluoro-4-nitrobenzene
1,2-二氟-4-硝基苯
3,4-二氟硝基苯
1,2-二氟-4-硝基苯
CAS Number
369-34-6
EC Number
206-718-2
MDL Number
MFCD00007198
Beilstein Number
1944996
PubChem SID
160972646
24857335
PubChem CID
123053

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.198634  LogD (pH = 7.4) 2.198634 
Log P 2.198634  Molar Refractivity 32.8113 cm3
Polarizability 11.862689 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
76-80 °C/11 mmHg(lit.) expand Show data source
76-80°C/11mm expand Show data source
76-80°C/8mm expand Show data source
Flash Point
177.8 °F expand Show data source
80°C(176°F) expand Show data source
81 °C expand Show data source
81°C expand Show data source
Density
1.437 expand Show data source
1.437 g/mL at 25 °C(lit.) expand Show data source
1.441 expand Show data source
Refractive Index
1.5080 expand Show data source
1.509 expand Show data source
1.5090 expand Show data source
n20/D 1.509(lit.) expand Show data source
Hydrophobicity(logP)
2.101 expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, FLAMMABLE expand Show data source
RTECS
CZ5710000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) 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
III expand Show data source
Risk Statements
20/21/22-33-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-28-36/37 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
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319-H335-H373-H227 expand Show data source
GHS Precautionary statements
P210-P260-P305+P351+P338-P302+P352-P405-P501A expand Show data source
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
95% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
99.5% expand Show data source
Linear Formula
F2C6H3NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 288365 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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