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20718-41-6 molecular structure
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4-nitro-2,1,3-benzoselenadiazole

ChemBase ID: 151391
Molecular Formular: C6H3N3O2Se
Molecular Mass: 228.06692
Monoisotopic Mass: 228.93904735
SMILES and InChIs

SMILES:
c1cc2c(c(c1)[N+](=O)[O-])n[se]n2
Canonical SMILES:
[O-][N+](=O)c1cccc2c1n[se]n2
InChI:
InChI=1S/C6H3N3O2Se/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H
InChIKey:
PUKFAFPOBCMYAI-UHFFFAOYSA-N

Cite this record

CBID:151391 http://www.chembase.cn/molecule-151391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitro-2,1,3-benzoselenadiazole
IUPAC Traditional name
4-nitro-2,1,3-benzoselenadiazole
Synonyms
4-Nitro-2,1,3-benzoselenadiazole
4-硝基-2,1,3-苯并硒二唑
CAS Number
20718-41-6
MDL Number
MFCD00182136
PubChem SID
162245545
24870390
PubChem CID
4161717

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
467235 external link Add to cart Please log in.
Data Source Data ID
PubChem 4161717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8393  LogD (pH = 7.4) 1.8393 
Log P 1.8393  Molar Refractivity 51.2242 cm3
Polarizability 13.999833 Å3 Polar Surface Area 71.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
221 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
3283 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/25-33-50/53 expand Show data source
Safety Statements
20/21-28-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H331-H373-H410 expand Show data source
GHS Precautionary statements
P261-P273-P301 + P310-P311-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3283 6.1/PG 2 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C6H3N3O2Se expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 467235 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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