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120743-99-9 molecular structure
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4-[(tert-butyldimethylsilyl)oxy]benzaldehyde

ChemBase ID: 141995
Molecular Formular: C13H20O2Si
Molecular Mass: 236.3822
Monoisotopic Mass: 236.12325641
SMILES and InChIs

SMILES:
CC(C)(C)[Si](C)(C)Oc1ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(cc1)O[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C13H20O2Si/c1-13(2,3)16(4,5)15-12-8-6-11(10-14)7-9-12/h6-10H,1-5H3
InChIKey:
XACWSBWCLJXKGI-UHFFFAOYSA-N

Cite this record

CBID:141995 http://www.chembase.cn/molecule-141995.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(tert-butyldimethylsilyl)oxy]benzaldehyde
IUPAC Traditional name
4-[(tert-butyldimethylsilyl)oxy]benzaldehyde
Synonyms
4-[(tert-Butyldimethylsilyl)oxy]benzaldehyde
4-[(叔丁基二甲基甲硅烷基)氧代]苯甲醛
CAS Number
120743-99-9
MDL Number
MFCD05865174
PubChem SID
24881615
162236227
PubChem CID
10879133

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
596159 external link Add to cart Please log in.
Data Source Data ID
PubChem 10879133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6554  LogD (pH = 7.4) 3.6554 
Log P 3.6554  Molar Refractivity 64.471 cm3
Polarizability 26.880936 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
224-226 °C(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
0.957 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5110(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318-H413 expand Show data source
GHS Precautionary statements
P280-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
Linear Formula
(CH3)3CSi(CH3)2OC6H4CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 596159 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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