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615-37-2 molecular structure
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1-iodo-2-methylbenzene

ChemBase ID: 9844
Molecular Formular: C7H7I
Molecular Mass: 218.03495
Monoisotopic Mass: 217.95924822
SMILES and InChIs

SMILES:
c1ccc(c(c1)C)I
Canonical SMILES:
Cc1ccccc1I
InChI:
InChI=1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChIKey:
RINOYHWVBUKAQE-UHFFFAOYSA-N

Cite this record

CBID:9844 http://www.chembase.cn/molecule-9844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodo-2-methylbenzene
IUPAC Traditional name
O-iodotoluene
Synonyms
2-Iodotoluene
1-Iodo-2-methylbenzene
2-Iodotoluene
o-IODOTOLUENE
1-Iodo-2-methylbenzene
2-碘代甲苯
2-碘甲苯
CAS Number
615-37-2
EC Number
210-422-9
MDL Number
MFCD00001042
Beilstein Number
1634294
PubChem SID
160973151
24895921
PubChem CID
5128

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4156117  LogD (pH = 7.4) 3.4156117 
Log P 3.4156117  Molar Refractivity 44.4617 cm3
Polarizability 17.18211 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
210-212°C expand Show data source
210-212°C expand Show data source
211 °C(lit.) expand Show data source
211°C expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
90°C expand Show data source
90°C(194°F) expand Show data source
Density
1.713 expand Show data source
1.713 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.608 expand Show data source
1.6080 expand Show data source
1.6090 expand Show data source
n20/D 1.608(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter 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
CH3C6H4I expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207974 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - I11704 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Conversion to the organozinc reagent and cross-coupling with 1-bromo-4-nitrobenzene, catalyzed by Tetrakis(triphenylphosphine)palladium(0), 10548, gives 2-methyl-4'-nitrobiphenyl. For table of examples, see: Org. Synth. Coll., 8, 430 (1993).
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PATENTS

PATENTS

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INTERNET

INTERNET

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