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35944-64-0 molecular structure
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3-iodo-4-methylaniline

ChemBase ID: 76430
Molecular Formular: C7H8IN
Molecular Mass: 233.04959
Monoisotopic Mass: 232.97014726
SMILES and InChIs

SMILES:
Nc1cc(c(cc1)C)I
Canonical SMILES:
Nc1ccc(c(c1)I)C
InChI:
InChI=1S/C7H8IN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
InChIKey:
RRUDMHNAMZFNEK-UHFFFAOYSA-N

Cite this record

CBID:76430 http://www.chembase.cn/molecule-76430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-iodo-4-methylaniline
IUPAC Traditional name
3-iodo-4-methylaniline
Synonyms
3-Iodo-p-toluidine
3-Iodo-4-methylaniline
4-Amino-2-iodotoluene
3-Iodo-4-methylaniline
4-AMINO-2-IODOTOLUENE
3-碘-4-甲基苯胺
CAS Number
35944-64-0
EC Number
252-803-2
MDL Number
MFCD00047843
Beilstein Number
2353567
PubChem SID
162041335
24882402
PubChem CID
118889

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5702534  LogD (pH = 7.4) 2.586475 
Log P 2.5866857  Molar Refractivity 49.1621 cm3
Polarizability 18.356838 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34-37°C expand Show data source
37-41 °C(lit.) expand Show data source
Flash Point
>110°C expand Show data source
Storage Warning
Light Sensitive expand Show data source
Toxic expand Show data source
RTECS
XU7700000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
2811 expand Show data source
UN2811 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
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
25-41-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H317-H318 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
IC6H3(CH3)NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207518 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 631264 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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