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114971-52-7 molecular structure
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benzyltrimethylazanium; dichloroiodanuide

ChemBase ID: 151247
Molecular Formular: C10H16Cl2IN
Molecular Mass: 348.05121
Monoisotopic Mass: 346.97045288
SMILES and InChIs

SMILES:
C[N+](C)(C)Cc1ccccc1.Cl[I-]Cl
Canonical SMILES:
C[N+](Cc1ccccc1)(C)C.Cl[I-]Cl
InChI:
InChI=1S/C10H16N.Cl2I/c1-11(2,3)9-10-7-5-4-6-8-10;1-3-2/h4-8H,9H2,1-3H3;/q+1;-1
InChIKey:
PPDJNZTUDFPAHX-UHFFFAOYSA-N

Cite this record

CBID:151247 http://www.chembase.cn/molecule-151247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyltrimethylazanium; dichloroiodanuide
IUPAC Traditional name
benzyltrimethylazanium; dichloroiodanuide
Synonyms
BTMA-ICl2
Benzyltrimethylammonium dichloroiodide
Benzyltrimethylammonium dichloroiodate
Benzyltrimethylammonium dichloroiodate
苄基三甲基二氯碘化铵
苄基三甲基二氯碘酸铵
CAS Number
114971-52-7
MDL Number
MFCD00075259
Beilstein Number
4611949
PubChem SID
162245403
24861152
24848435
PubChem CID
2724680

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.822325  H Acceptors
H Donor LogD (pH = 5.5) -2.247694 
LogD (pH = 7.4) -2.247694  Log P -2.247694 
Molar Refractivity 60.5143 cm3 Polarizability 19.203337 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)
Melting Point
124-126 °C expand Show data source
124-126 °C(lit.) expand Show data source
ca. 125°C expand Show data source
Storage Warning
Light Sensitive & Hygroscopic 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-60 expand Show data source
TSCA Listed
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
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (RT) expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H5CH2N(ICl2)(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 343366 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 13983 external link
Other Notes
Reagent for the selective iodination of aromatic alcohols, ethers and amines1,2; α-Chlorination of carbonyl compounds3

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Under mild conditions in the presence of MeOH, iodinates phenols: Chem. Lett., 2109 (1987), or arylamines: Bull. Chem. Soc. Jpn., 61, 597 (1988); J. Med. Chem., 35, 2231 (1992), also trans-chloroiodinates alkenes: Bull Chem. Soc. Jpn., 63, 3033 (1990), and ɑ-chlorinates acetophenones: Synthesis, 545 (1988); 212 (1990). In the presence of ZnCl2, iodinates aromatic ethers: Chem. Lett., 795 (1988), alkylarenes, acetanilides, or thiophenes: Bull. Chem. Soc. Jpn., 62, 439, 1349 (1989); 64, 2566 (1991), respectively.
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PATENTS

PATENTS

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INTERNET

INTERNET

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