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645-00-1 molecular structure
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1-iodo-3-nitrobenzene

ChemBase ID: 89070
Molecular Formular: C6H4INO2
Molecular Mass: 249.00593
Monoisotopic Mass: 248.92867637
SMILES and InChIs

SMILES:
Ic1cc(ccc1)[N+](=O)[O-]
Canonical SMILES:
Ic1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKey:
CBYAZOKPJYBCHE-UHFFFAOYSA-N

Cite this record

CBID:89070 http://www.chembase.cn/molecule-89070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodo-3-nitrobenzene
IUPAC Traditional name
3-iodonitrobenzene
Synonyms
3-Nitroiodobenzene
3-Iodonitrobenzene
m-IODONITROBENZENE
1-Iodo-3-nitrobenzene
3-Iodonitrobenzene
1-Iodo-3-nitrobenzene
1-Iodo-3-nitrobenzene
1-碘-3-硝基苯
CAS Number
645-00-1
EC Number
211-427-9
MDL Number
MFCD00007218
Beilstein Number
1525167
PubChem SID
162075956
24848660
PubChem CID
12574

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 45.741 cm3
Polarizability 17.568542 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35-38°C expand Show data source
36 - 38°C expand Show data source
36-38 °C(lit.) expand Show data source
Boiling Point
279-280°C expand Show data source
280 °C(lit.) expand Show data source
280°C expand Show data source
Flash Point
161.6 °F expand Show data source
71°C(159°F) expand Show data source
72 °C expand Show data source
72°C expand Show data source
Storage Warning
Flammable/Harmful expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1325 expand Show data source
UN2926 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
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
11-20/21/22-33-36/37/38 expand Show data source
11-20/21/22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H335-H228-H373 expand Show data source
GHS Precautionary statements
P210-P241-P260-P305+P351+P338-P405-P501A expand Show data source
P210-P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1325 4.1/PG 2 expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
IC6H4NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212525 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 144495 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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