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3027-38-1 molecular structure
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7-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

ChemBase ID: 57869
Molecular Formular: C12H5NO5
Molecular Mass: 243.1718
Monoisotopic Mass: 243.01677227
SMILES and InChIs

SMILES:
c1ccc2c3c1cc(cc3C(=O)OC2=O)[N+](=O)[O-]
Canonical SMILES:
O=C1OC(=O)c2c3c1cc(cc3ccc2)[N+](=O)[O-]
InChI:
InChI=1S/C12H5NO5/c14-11-8-3-1-2-6-4-7(13(16)17)5-9(10(6)8)12(15)18-11/h1-5H
InChIKey:
FLFLZYYDLIKGJQ-UHFFFAOYSA-N

Cite this record

CBID:57869 http://www.chembase.cn/molecule-57869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
11-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
IUPAC Traditional name
7-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
11-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
Synonyms
5-Nitro-1H,3H-benzo[de]isochromene-1,3-dione
3-Nitro-1,8-naphthalic anhydride
3-Nitronaphthalene-1,8-dicarboxylic anhydride
3-Nitro-1,8-naphthalic anhydride
3-硝基萘-1,8-二羧酸酐
3-硝基-1,8-萘二甲酸酐
CAS Number
3027-38-1
MDL Number
MFCD00006926
Beilstein Number
23762
PubChem SID
162062632
24897537
PubChem CID
18194

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3520446  LogD (pH = 7.4) 2.3520446 
Log P 2.3520446  Molar Refractivity 61.1399 cm3
Polarizability 23.479755 Å3 Polar Surface Area 89.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
247-249 °C (dec.)(lit.) expand Show data source
249-253°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
QK5370000 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
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
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H5NO5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216358 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - N19001 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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