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105752-04-3 molecular structure
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4-iodo-3-nitroaniline

ChemBase ID: 140360
Molecular Formular: C6H5IN2O2
Molecular Mass: 264.02057
Monoisotopic Mass: 263.93957541
SMILES and InChIs

SMILES:
c1cc(c(cc1N)[N+](=O)[O-])I
Canonical SMILES:
Nc1ccc(c(c1)[N+](=O)[O-])I
InChI:
InChI=1S/C6H5IN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
InChIKey:
RIKZQOSCKSWUPH-UHFFFAOYSA-N

Cite this record

CBID:140360 http://www.chembase.cn/molecule-140360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-3-nitroaniline
IUPAC Traditional name
4-iodo-3-nitroaniline
Synonyms
4-Iodo-3-nitroaniline
4-碘-3-硝基苯胺
CAS Number
105752-04-3
MDL Number
MFCD08458843
PubChem SID
24884948
162234604
PubChem CID
284950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
667927 external link Add to cart Please log in.
Data Source Data ID
PubChem 284950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0131779  LogD (pH = 7.4) 2.0132477 
Log P 2.0132484  Molar Refractivity 51.4456 cm3
Polarizability 18.758272 Å3 Polar Surface Area 71.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140-144 °C 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
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
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-H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H5IN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 667927 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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