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1544-86-1 molecular structure
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1-(difluoromethoxy)-4-nitrobenzene

ChemBase ID: 9618
Molecular Formular: C7H5F2NO3
Molecular Mass: 189.1163064
Monoisotopic Mass: 189.02374947
SMILES and InChIs

SMILES:
c1cc(ccc1[N+](=O)[O-])OC(F)F
Canonical SMILES:
FC(Oc1ccc(cc1)[N+](=O)[O-])F
InChI:
InChI=1S/C7H5F2NO3/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H
InChIKey:
SVGGBARCOQPYMV-UHFFFAOYSA-N

Cite this record

CBID:9618 http://www.chembase.cn/molecule-9618.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(difluoromethoxy)-4-nitrobenzene
IUPAC Traditional name
1-(difluoromethoxy)-4-nitrobenzene
Synonyms
4-(Difluoromethoxy)nitrobenzene 98%
4-(Difluoromethoxy)nitrobenzene
4-(Difluoromethoxy)nitrobenzene
1-Difluoromethoxy-4-nitrobenzene
1-(difluoromethoxy)-4-nitrobenzene
4-(二氟甲氧基)硝基苯
1-二氟甲氧基-4-硝基苯
CAS Number
1544-86-1
MDL Number
MFCD00085009
PubChem SID
160972925
24878521
PubChem CID
2737014

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.682317  LogD (pH = 7.4) 2.682317 
Log P 2.682317  Molar Refractivity 38.8506 cm3
Polarizability 14.484609 Å3 Polar Surface Area 52.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
33-35°C expand Show data source
33-35°C expand Show data source
33-39°C expand Show data source
37-40 °C(lit.) expand Show data source
73 - 78°C expand Show data source
Boiling Point
108-110°C/1.5mm expand Show data source
108-110°C/1.5mm expand Show data source
Hydrophobicity(logP)
2.55 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
Risk Statements
20/21/22-36/38 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-36/37 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
H301-H311-H332-H315-H319 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P361-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
F2CHOC6H4NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 541141 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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