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712-97-0 molecular structure
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6-nitro-2H-1,3-benzodioxole-5-carbaldehyde

ChemBase ID: 84577
Molecular Formular: C8H5NO5
Molecular Mass: 195.129
Monoisotopic Mass: 195.01677227
SMILES and InChIs

SMILES:
[N+](=O)(c1cc2c(cc1C=O)OCO2)[O-]
Canonical SMILES:
O=Cc1cc2OCOc2cc1[N+](=O)[O-]
InChI:
InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2
InChIKey:
NRZWECORTTWSEF-UHFFFAOYSA-N

Cite this record

CBID:84577 http://www.chembase.cn/molecule-84577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitro-2H-1,3-benzodioxole-5-carbaldehyde
IUPAC Traditional name
6-nitropiperonal
Synonyms
5-Formyl-6-nitro-1,3-benzodioxole
6-Nitro-1,3-benzodioxole-5-carboxaldehyde
6-nitrobenzo[d][1,3]dioxole-5-carbaldehyde
6-Nitropiperonal
4,5-Methylenedioxy-2-nitrobenzaldehyde
6-Nitro-1,3-benzodioxole-5-carboxaldehyde
6-Nitropiperonal
3,4-(Methylenedioxy)-6-nitrobenzaldehyde
4,5-(Methylenedioxy)-2-nitrobenzaldehyde
6-Nitrobenzo[1,3]dioxole-5-carboxaldehyde
NSC 40550
NSC 66217
o-Nitropiperonal
2-Nitro-4,5-methylenedioxybenzaldehyde
6-硝基胡椒醛
CAS Number
712-97-0
EC Number
211-926-1
MDL Number
MFCD00005829
Beilstein Number
384010
PubChem SID
24848340
162071693
PubChem CID
12840

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2489659  LogD (pH = 7.4) 1.2489659 
Log P 1.2489659  Molar Refractivity 44.7294 cm3
Polarizability 16.747347 Å3 Polar Surface Area 78.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Hot Ethanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
93-94 °C(lit.) expand Show data source
93-97°C expand Show data source
95-98°C expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
Irritant expand Show data source
RTECS
DF4912750 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H5NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 137650 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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  • • Kajihara, Y., et al.: Carb. Res., 331, 455 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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