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83863-33-6 molecular structure
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5-iodo-2-methylaniline

ChemBase ID: 68958
Molecular Formular: C7H8IN
Molecular Mass: 233.04959
Monoisotopic Mass: 232.97014726
SMILES and InChIs

SMILES:
Nc1c(ccc(c1)I)C
Canonical SMILES:
Ic1ccc(c(c1)N)C
InChI:
InChI=1S/C7H8IN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3
InChIKey:
IOEHXNCBPIBDBZ-UHFFFAOYSA-N

Cite this record

CBID:68958 http://www.chembase.cn/molecule-68958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-2-methylaniline
IUPAC Traditional name
5-iodo-2-methylaniline
Synonyms
5-Iodo-o-toluidine
5-Iodo-2-methylaniline
5-Iodo-2-methylaniline
2-Amino-4-iodotoluene
5-碘-2-甲基苯胺
CAS Number
83863-33-6
EC Number
281-094-2
MDL Number
MFCD00051531
Beilstein Number
2078769
PubChem SID
24883594
162034688
PubChem CID
522802

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.582448  LogD (pH = 7.4) 2.586632 
Log P 2.5866857  Molar Refractivity 49.1621 cm3
Polarizability 18.355984 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
46-49°C expand Show data source
48-52 °C(lit.) expand Show data source
Boiling Point
273 °C/760 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Hydrophobicity(logP)
2.767 expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
Toxic/Light Sensitive 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
25-37/38-41-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/37-45 expand Show data source
TSCA Listed
false expand Show data source
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-H315-H317-H318-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
IC6H3(CH3)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 648647 external link
Packaging
1, 5 g in glass bottle
Warning
Light sensitive

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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