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3989-13-7 molecular structure
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[2-(3-bromophenyl)ethynyl]trimethylsilane

ChemBase ID: 145850
Molecular Formular: C11H13BrSi
Molecular Mass: 253.21042
Monoisotopic Mass: 251.99698895
SMILES and InChIs

SMILES:
C[Si](C)(C)C#Cc1cccc(c1)Br
Canonical SMILES:
Brc1cccc(c1)C#C[Si](C)(C)C
InChI:
InChI=1S/C11H13BrSi/c1-13(2,3)8-7-10-5-4-6-11(12)9-10/h4-6,9H,1-3H3
InChIKey:
BXXMHQYHYOTTPM-UHFFFAOYSA-N

Cite this record

CBID:145850 http://www.chembase.cn/molecule-145850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(3-bromophenyl)ethynyl]trimethylsilane
IUPAC Traditional name
[2-(3-bromophenyl)ethynyl]trimethylsilane
Synonyms
(3-Bromophenylethynyl)trimethylsilane
(3-BROMOPHENYLETHYNYL)TRIMETHYLSILANE
(3-溴苯乙炔基)三甲基硅烷
CAS Number
3989-13-7
MDL Number
MFCD01863664
PubChem SID
162240051
24873415
PubChem CID
3683324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3683324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8376  LogD (pH = 7.4) 4.8376 
Log P 4.8376  Molar Refractivity 53.9174 cm3
Polarizability 24.061066 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
80 °C/0.2 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.189 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.555(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H4C≡CSi(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 510971 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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