Home > Compound List > Compound details
1216468-84-6 molecular structure
click picture or here to close

1-iodo-4-nitro(1,2,3,4,5,6-13C6)benzene

ChemBase ID: 136155
Molecular Formular: C6H4INO2
Molecular Mass: 254.96185903
Monoisotopic Mass: 254.9488054
SMILES and InChIs

SMILES:
[13cH]1[13cH][13c]([13cH][13cH][13c]1[N+](=O)[O-])I
Canonical SMILES:
I[13c]1[13cH][13cH][13c]([13cH][13cH]1)[N+](=O)[O-]
InChI:
InChI=1S/C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
SCCCFNJTCDSLCY-IDEBNGHGSA-N

Cite this record

CBID:136155 http://www.chembase.cn/molecule-136155.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodo-4-nitro(1,2,3,4,5,6-13C6)benzene
IUPAC Traditional name
1-iodo-4-nitro(1,2,3,4,5,6-13C6)benzene
Synonyms
1-Iodo-4-nitrobenzene-13C6
4-Iodonitrobenzene-13C6
1-碘代-4-硝基苯-13C6
4-碘硝基苯-13C6
CAS Number
1216468-84-6
MDL Number
MFCD15144766
PubChem SID
162230426
PubChem CID
71309627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
704962 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8421745  LogD (pH = 7.4) 2.8421745 
Log P 2.8421745  Molar Refractivity 46.7452 cm3
Polarizability 17.568134 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171-173 °C expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 254.90 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C6H4INO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 704962 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

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