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157427-46-8 molecular structure
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1-methyl-2-(tributylstannyl)-1H-indole

ChemBase ID: 64235
Molecular Formular: C21H35NSn
Molecular Mass: 420.2103
Monoisotopic Mass: 421.17914413
SMILES and InChIs

SMILES:
c1(n(c2c(c1)cccc2)C)[Sn](CCCC)(CCCC)CCCC
Canonical SMILES:
CCCC[Sn](c1cc2c(n1C)cccc2)(CCCC)CCCC
InChI:
InChI=1S/C9H8N.3C4H9.Sn/c1-10-7-6-8-4-2-3-5-9(8)10;3*1-3-4-2;/h2-6H,1H3;3*1,3-4H2,2H3;
InChIKey:
QHCNIBQIQQKJPD-UHFFFAOYSA-N

Cite this record

CBID:64235 http://www.chembase.cn/molecule-64235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2-(tributylstannyl)-1H-indole
IUPAC Traditional name
1-methyl-2-(tributylstannyl)indole
Synonyms
1-Methyl-2-(tributylstannyl)-1H-indole
1-Methylindole-2-tri-n-butylstannane
2-(Tri-n-butylstannyl)-1-methylindole
1-Methyl-2-(tri-n-butylstannyl)indole
N-Methylindole-2-tributylstannane
N-Methyl-2-(tributylstannyl)indole
1-甲基-2-(三正丁基锡)吲哚
N-甲基-2-(三丁基锡基)吲哚
CAS Number
157427-46-8
MDL Number
MFCD09265483
PubChem SID
162029974
PubChem CID
10047737

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.4215  LogD (pH = 7.4) 5.4215 
Log P 5.4215  Molar Refractivity 99.1265 cm3
Polarizability 44.656063 Å3 Polar Surface Area 4.93 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>149 °C expand Show data source
>300.2 °F expand Show data source
Density
1.140 g/mL at 25 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2788 expand Show data source
UN2788 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 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
21-25-36/38-48/23/25-50/53 expand Show data source
Safety Statements
36/37/39-45-60-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H301-H312-H315-H319-H372-H400-H410 expand Show data source
GHS Precautionary statements
P280-P273-P309-P310-P501A expand Show data source
RID/ADR
UN 2788 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C21H35NSn expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 719366 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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