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698-63-5 molecular structure
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5-nitrofuran-2-carbaldehyde

ChemBase ID: 89654
Molecular Formular: C5H3NO4
Molecular Mass: 141.08162
Monoisotopic Mass: 141.00620758
SMILES and InChIs

SMILES:
o1c(ccc1C=O)[N+](=O)[O-]
Canonical SMILES:
O=Cc1ccc(o1)[N+](=O)[O-]
InChI:
InChI=1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H
InChIKey:
SXINBFXPADXIEY-UHFFFAOYSA-N

Cite this record

CBID:89654 http://www.chembase.cn/molecule-89654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitrofuran-2-carbaldehyde
IUPAC Traditional name
5-nitro-2-furfural
C5H3NO4
5-nitro-2-furaldehyde
Synonyms
5-Nitro-2-furaldehyde
5-Nitrofurfural
5-Nitro-2-furaldehyde
5-硝基-2糠醛
5-硝基糠醛
5-硝基-2-糠醛
CAS Number
698-63-5
EC Number
211-816-3
MDL Number
MFCD00003230
Beilstein Number
120539
PubChem SID
24886542
162076517
24850339
PubChem CID
12774

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.77527  LogD (pH = 7.4) 0.77527 
Log P 0.77527  Molar Refractivity 30.6067 cm3
Polarizability 11.2183895 Å3 Polar Surface Area 73.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34-38°C expand Show data source
37-39 °C(lit.) expand Show data source
37-39°C expand Show data source
Boiling Point
121 °C/10 mmHg(lit.) expand Show data source
121°C/10mm expand Show data source
228°C expand Show data source
Flash Point
>100°C(212°F) expand Show data source
33 °C expand Show data source
91.4 °F expand Show data source
Density
1.349 expand Show data source
1.349 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5900 expand Show data source
n20/D 1.59(lit.) expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
Irritant expand Show data source
RTECS
LT7200000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1325 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
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11 expand Show data source
68 expand Show data source
Safety Statements
16 expand Show data source
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228 expand Show data source
H341 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P281-P201-P202-P308+P313-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1325 4.1/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C5H3NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 170968 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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