Home > Compound List > Compound details
34087-02-0 molecular structure
click picture or here to close

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

ChemBase ID: 91805
Molecular Formular: C12H5NO5
Molecular Mass: 243.1718
Monoisotopic Mass: 243.01677227
SMILES and InChIs

SMILES:
O=C1c2cccc3c2c(ccc3[N+](=O)[O-])C(=O)O1
Canonical SMILES:
[O-][N+](=O)c1ccc2c3c1cccc3C(=O)OC2=O
InChI:
InChI=1S/C12H5NO5/c14-11-7-3-1-2-6-9(13(16)17)5-4-8(10(6)7)12(15)18-11/h1-5H
InChIKey:
LKOZHLXUWUBRDK-UHFFFAOYSA-N

Cite this record

CBID:91805 http://www.chembase.cn/molecule-91805.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
IUPAC Traditional name
8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
Synonyms
4-Nitro-1,8-naphthalic anhydride
4-Nitronaphthalene-1,8-dicarboxylic anhydride
4-Nitro-1,8-naphthalic anhydride
4-硝基-1,8-萘二甲酸酐
4-硝基-1,8-萘二酸酐
CAS Number
34087-02-0
6642-29-1
EC Number
229-659-4
MDL Number
MFCD00013446
Beilstein Number
237909
PubChem SID
24886578
24859437
162078503
PubChem CID
81150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81150 external link

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 23.485056 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
226-229 °C(lit.) expand Show data source
249-253°C expand Show data source
Storage Warning
Irritant 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
26-36 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
Purity
≥95% (HPLC) expand Show data source
95% expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C12H5NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 324345 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle