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195928

Sigma-Aldrich

3-(4-tert-Butylphenoxy)benzaldehyde

98%

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About This Item

Linear Formula:
(CH3)3CC6H4OC6H4CHO
CAS Number:
69770-23-6
Molecular Weight:
254.32
EC Number:
274-109-9
MDL number:
MFCD00003359
UNSPSC Code:
12352100
PubChem Substance ID:
24851725
NACRES:
NA.22

Assay

98%

form

solid

refractive index

n20/D 1.57 (lit.)

bp

152 °C/0.4 mmHg (lit.)

density

0.984 g/mL at 25 °C (lit.)

SMILES string

CC(C)(C)c1ccc(Oc2cccc(C=O)c2)cc1

InChI

1S/C17H18O2/c1-17(2,3)14-7-9-15(10-8-14)19-16-6-4-5-13(11-16)12-18/h4-12H,1-3H3

InChI key

YZIHNHLGGMSWAD-UHFFFAOYSA-N

Application

3-(4-tert-Butylphenoxy)benzaldehyde was used in high-throughput parallel synthesis of library compounds for early drug discovery. It was also used in purification platform developed by ArQule that is based on reverse phase high performance liquid chromatography separation and mass directed fractionation.

Pictograms

Environment
GHS09

Signal Word

Warning

Hazard Statements

H400

Precautionary Statements

P273

Hazard Classifications

Aquatic Acute 1

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
04529DJ
16014PD
12207MS
06410PF
02315CI

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James N Kyranos et al.
Journal of combinatorial chemistry, 6(5), 796-804 (2004-09-14)
High-throughput parallel synthesis of library compounds for early drug discovery requires high-throughput analytical methods to confirm synthesis, identify reaction products, and determine purity. An ultrafast 1.0-min HPLC/UV/ELSD/MS method was developed and compared to our standard 2.5- and 5.0-min methods in
High throughput HPLC/MS purification in support of drug discovery
Goetzinger W, et al.
International Journal of Mass Spectrometry, 238(2), 153-162 (2004)

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